6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C85H83Cl3F3N15O12 — CID 157312999

IUPAC6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1[C@@H]2CNC[C@H]1C2.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C24H22ClFN4O3.C23H22ClFN4O3.C21H20ClFN4O2.C17H19N3O4/c1-3-22(31)30-10-13-6-14(11-30)23(13)33-21-8-16-19(9-20(21)32-2)27-12-28-24(16)29-15-4-5-18(26)17(25)7-15;1-12(30)29-9-13-5-14(10-29)22(13)32-21-7-16-19(8-20(21)31-2)26-11-27-23(16)28-15-3-4-18(25)17(24)6-15;1-28-18-7-17-14(6-19(18)29-20-11-4-12(20)9-24-8-11)21(26-10-25-17)27-13-2-3-16(23)15(22)5-13;1-9(21)20-6-10-3-11(7-20)16(10)24-15-4-12-13(5-14(15)23-2)18-8-19-17(12)22/h3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,27,28,29);3-4,6-8,11,13-14,22H,5,9-10H2,1-2H3,(H,26,27,28);2-3,5-7,10-12,20,24H,4,8-9H2,1H3,(H,25,26,27);4-5,8,10-11,16H,3,6-7H2,1-2H3,(H,18,19,22)/t13-,14+,23?;13-,14+,22?;11-,12+,20?;10-,11+,16?
InChIKeyBDGHVDFUNHYFFH-FVWVGHKISA-N
MW1670.04 g/mol
LogP14.34
Rot. Bonds19

About 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 157312999) has the molecular formula C85H83Cl3F3N15O12 and a molecular weight of 1670.04 g/mol. Its IUPAC name is 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
PubChem CID157312999
Molecular FormulaC85H83Cl3F3N15O12
Molecular Weight1670.04 g/mol
Exact Mass1667.54
IUPAC Name6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1[C@@H]2CNC[C@H]1C2.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C24H22ClFN4O3.C23H22ClFN4O3.C21H20ClFN4O2.C17H19N3O4/c1-3-22(31)30-10-13-6-14(11-30)23(13)33-21-8-16-19(9-20(21)32-2)27-12-28-24(16)29-15-4-5-18(26)17(25)7-15;1-12(30)29-9-13-5-14(10-29)22(13)32-21-7-16-19(8-20(21)31-2)26-11-27-23(16)28-15-3-4-18(25)17(24)6-15;1-28-18-7-17-14(6-19(18)29-20-11-4-12(20)9-24-8-11)21(26-10-25-17)27-13-2-3-16(23)15(22)5-13;1-9(21)20-6-10-3-11(7-20)16(10)24-15-4-12-13(5-14(15)23-2)18-8-19-17(12)22/h3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,27,28,29);3-4,6-8,11,13-14,22H,5,9-10H2,1-2H3,(H,26,27,28);2-3,5-7,10-12,20,24H,4,8-9H2,1H3,(H,25,26,27);4-5,8,10-11,16H,3,6-7H2,1-2H3,(H,18,19,22)/t13-,14+,23?;13-,14+,22?;11-,12+,20?;10-,11+,16?
InChIKeyBDGHVDFUNHYFFH-FVWVGHKISA-N
XLogP14.34
TPSA305.98 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.04
LogP ≤ 514.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-acryloyl-4-(4-(3-chloro-2,4-difluorophenylamino)-7-methoxyquinazolin-6-yloxy)piperidin-2-carboxamide
CID 25126089
(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide
CID 25126752
1-[4-[4-(3-Chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25127711
(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide
CID 59404845
(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
CID 59404851
1-[3-[4-(3-Chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
CID 59404853
(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide
CID 59404867
3-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylpropanamide
CID 72163260
3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide
CID 127028310
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide
CID 24945766
4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide
CID 24945767
1-[4-[4-(3-Chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one
CID 25124074

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 157312999) is 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1[C@@H]2CNC[C@H]1C2.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.
What is the InChIKey of 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The InChIKey is BDGHVDFUNHYFFH-FVWVGHKISA-N. The full InChI is InChI=1S/C24H22ClFN4O3.C23H22ClFN4O3.C21H20ClFN4O2.C17H19N3O4/c1-3-22(31)30-10-13-6-14(11-30)23(13)33-21-8-16-19(9-20(21)32-2)27-12-28-24(16)29-15-4-5-18(26)17(25)7-15;1-12(30)29-9-13-5-14(10-29)22(13)32-21-7-16-19(8-20(21)31-2)26-11-27-23(16)28-15-3-4-18(25)17(24)6-15;1-28-18-7-17-14(6-19(18)29-20-11-4-12(20)9-24-8-11)21(26-10-25-17)27-13-2-3-16(23)15(22)5-13;1-9(21)20-6-10-3-11(7-20)16(10)24-15-4-12-13(5-14(15)23-2)18-8-19-17(12)22/h3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,27,28,29);3-4,6-8,11,13-14,22H,5,9-10H2,1-2H3,(H,26,27,28);2-3,5-7,10-12,20,24H,4,8-9H2,1H3,(H,25,26,27);4-5,8,10-11,16H,3,6-7H2,1-2H3,(H,18,19,22)/t13-,14+,23?;13-,14+,22?;11-,12+,20?;10-,11+,16?.
What are the key properties of 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 1670.04 g/mol, XLogP of 14.34, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-7-methoxy-3H-quinazolin-4-one;6-[[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]oxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 157312999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).