methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate

C31H39ClF2N2O3 — CID 139530208

IUPACmethyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CCC(N3C=C4[C@H](C)[C@@H](C)CCC4(c4ccc(C5C(C(C)(C)C)C5(F)F)c(Cl)c4)NC3=O)(C1)C2
InChIInChI=1S/C31H39ClF2N2O3/c1-17-9-10-30(19-7-8-20(22(32)13-19)23-24(27(3,4)5)31(23,33)34)21(18(17)2)14-36(26(38)35-30)29-12-11-28(15-29,16-29)25(37)39-6/h7-8,13-14,17-18,23-24H,9-12,15-16H2,1-6H3,(H,35,38)/t17-,18+,23?,24?,28?,29?,30?/m0/s1
InChIKeyBTDWASBJXQTXSQ-TUAMBKJLSA-N
MW561.11 g/mol
LogP7.39
Rot. Bonds4

About methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate

methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 139530208) has the molecular formula C31H39ClF2N2O3 and a molecular weight of 561.11 g/mol. Its IUPAC name is methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate
PubChem CID139530208
Molecular FormulaC31H39ClF2N2O3
Molecular Weight561.11 g/mol
Exact Mass560.26
IUPAC Namemethyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CCC(N3C=C4[C@H](C)[C@@H](C)CCC4(c4ccc(C5C(C(C)(C)C)C5(F)F)c(Cl)c4)NC3=O)(C1)C2
InChIInChI=1S/C31H39ClF2N2O3/c1-17-9-10-30(19-7-8-20(22(32)13-19)23-24(27(3,4)5)31(23,33)34)21(18(17)2)14-36(26(38)35-30)29-12-11-28(15-29,16-29)25(37)39-6/h7-8,13-14,17-18,23-24H,9-12,15-16H2,1-6H3,(H,35,38)/t17-,18+,23?,24?,28?,29?,30?/m0/s1
InChIKeyBTDWASBJXQTXSQ-TUAMBKJLSA-N
XLogP7.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.0]pent-1-ene-2-carboxylate
CID 139548659
3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 162027937
(4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran
CID 159123252
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 139530192
3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
CID 139548630
3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 139548734
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548562
3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 162615062
methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 139533286
chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 146780715
3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 139533288
3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 121465755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate (CID 139530208) is methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate is COC(=O)C12CCC(N3C=C4[C@H](C)[C@@H](C)CCC4(c4ccc(C5C(C(C)(C)C)C5(F)F)c(Cl)c4)NC3=O)(C1)C2.
What is the InChIKey of methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is BTDWASBJXQTXSQ-TUAMBKJLSA-N. The full InChI is InChI=1S/C31H39ClF2N2O3/c1-17-9-10-30(19-7-8-20(22(32)13-19)23-24(27(3,4)5)31(23,33)34)21(18(17)2)14-36(26(38)35-30)29-12-11-28(15-29,16-29)25(37)39-6/h7-8,13-14,17-18,23-24H,9-12,15-16H2,1-6H3,(H,35,38)/t17-,18+,23?,24?,28?,29?,30?/m0/s1.
What are the key properties of methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate?
methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 561.11 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 139530208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).