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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C88H82Cl3F10N15O15 — CID 159648997

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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3F)c2cc1OC1[C@@H]2CNC[C@H]1C2
InChIInChI=1S/C25H22ClF3N4O4.C24H22ClF3N4O4.C22H19ClF4N4O3.C17H19N3O4/c1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-12(33)32-9-13-5-14(10-32)22(13)35-21-7-16-18(8-20(21)34-2)29-11-30-23(16)31-15-3-4-19(17(25)6-15)36-24(26,27)28;1-32-16-6-14-12(5-17(16)33-20-10-4-11(20)8-28-7-10)21(30-9-29-14)31-13-2-3-15(18(23)19(13)24)34-22(25,26)27;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,30,31,32);3-4,6-8,11,13-14,22H,5,9-10H2,1-2H3,(H,29,30,31);2-3,5-6,9-11,20,28H,4,7-8H2,1H3,(H,29,30,31);4-5,8,10-11,16H,3,6-7H2,1-2H3,(H,18,19,22)/t13-,14+,23?;13-,14+,22?;10-,11+,20?;10-,11+,16?
InChIKeyMRICDRMJYRQKIU-IYDPGXBPSA-N
MW1886.05 g/mol
LogP16.76
Rot. Bonds22

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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 159648997) has the molecular formula C88H82Cl3F10N15O15 and a molecular weight of 1886.05 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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
PubChem CID159648997
Molecular FormulaC88H82Cl3F10N15O15
Molecular Weight1886.05 g/mol
Exact Mass1883.50
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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3F)c2cc1OC1[C@@H]2CNC[C@H]1C2
InChIInChI=1S/C25H22ClF3N4O4.C24H22ClF3N4O4.C22H19ClF4N4O3.C17H19N3O4/c1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-12(33)32-9-13-5-14(10-32)22(13)35-21-7-16-18(8-20(21)34-2)29-11-30-23(16)31-15-3-4-19(17(25)6-15)36-24(26,27)28;1-32-16-6-14-12(5-17(16)33-20-10-4-11(20)8-28-7-10)21(30-9-29-14)31-13-2-3-15(18(23)19(13)24)34-22(25,26)27;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,30,31,32);3-4,6-8,11,13-14,22H,5,9-10H2,1-2H3,(H,29,30,31);2-3,5-6,9-11,20,28H,4,7-8H2,1H3,(H,29,30,31);4-5,8,10-11,16H,3,6-7H2,1-2H3,(H,18,19,22)/t13-,14+,23?;13-,14+,22?;10-,11+,20?;10-,11+,16?
InChIKeyMRICDRMJYRQKIU-IYDPGXBPSA-N
XLogP16.76
TPSA333.67 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.05
LogP ≤ 516.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one with MolForge

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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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 159648997) 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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3)c2cc1OC1[C@@H]2C[C@H]1CN(C(C)=O)C2.COc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3F)c2cc1OC1[C@@H]2CNC[C@H]1C2.
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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The InChIKey is MRICDRMJYRQKIU-IYDPGXBPSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4.C24H22ClF3N4O4.C22H19ClF4N4O3.C17H19N3O4/c1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-12(33)32-9-13-5-14(10-32)22(13)35-21-7-16-18(8-20(21)34-2)29-11-30-23(16)31-15-3-4-19(17(25)6-15)36-24(26,27)28;1-32-16-6-14-12(5-17(16)33-20-10-4-11(20)8-28-7-10)21(30-9-29-14)31-13-2-3-15(18(23)19(13)24)34-22(25,26)27;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,30,31,32);3-4,6-8,11,13-14,22H,5,9-10H2,1-2H3,(H,29,30,31);2-3,5-6,9-11,20,28H,4,7-8H2,1H3,(H,29,30,31);4-5,8,10-11,16H,3,6-7H2,1-2H3,(H,18,19,22)/t13-,14+,23?;13-,14+,22?;10-,11+,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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 1886.05 g/mol, XLogP of 16.76, 22 rotatable bonds, 5 hydrogen bond donors, and 26 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-2-fluoro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 159648997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).