tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate

C27H29ClFN5O4 — CID 166539413

IUPACtert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CCN(C(=O)OC(C)(C)C)C2)CC1=O
InChIInChI=1S/C27H29ClFN5O4/c1-26(2,3)38-25(36)33-9-8-27(13-33)12-22(35)34(14-27)20-10-16-19(11-21(20)37-4)30-15-31-24(16)32-18-7-5-6-17(28)23(18)29/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,30,31,32)
InChIKeyGCDJVTNYDIURNJ-UHFFFAOYSA-N
MW542.01 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate

tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate (PubChem CID 166539413) has the molecular formula C27H29ClFN5O4 and a molecular weight of 542.01 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
PubChem CID166539413
Molecular FormulaC27H29ClFN5O4
Molecular Weight542.01 g/mol
Exact Mass541.19
IUPAC Nametert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CCN(C(=O)OC(C)(C)C)C2)CC1=O
InChIInChI=1S/C27H29ClFN5O4/c1-26(2,3)38-25(36)33-9-8-27(13-33)12-22(35)34(14-27)20-10-16-19(11-21(20)37-4)30-15-31-24(16)32-18-7-5-6-17(28)23(18)29/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,30,31,32)
InChIKeyGCDJVTNYDIURNJ-UHFFFAOYSA-N
XLogP5.54
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate with MolForge

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Related Compounds

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135201558
2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 146246283
tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 146246241
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412
tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate
CID 155672374
tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 146246295
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886
(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 67238969
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate (CID 166539413) is tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CCN(C(=O)OC(C)(C)C)C2)CC1=O.
What is the InChIKey of tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate?
The InChIKey is GCDJVTNYDIURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O4/c1-26(2,3)38-25(36)33-9-8-27(13-33)12-22(35)34(14-27)20-10-16-19(11-21(20)37-4)30-15-31-24(16)32-18-7-5-6-17(28)23(18)29/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,30,31,32).
What are the key properties of tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate?
tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate has a molecular weight of 542.01 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 166539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).