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

C30H35ClF2N2O3 — CID 139548659

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[2.1.0]pent-1-ene-2-carboxylate
SMILESCOC(=O)C1=C2CC2(N2C=C3[C@H](C)[C@@H](C)CCC3(c3ccc(C4C(C(C)(C)C)C4(F)F)c(Cl)c3)NC2=O)C1
InChIInChI=1S/C30H35ClF2N2O3/c1-15-9-10-29(17-7-8-18(22(31)11-17)23-24(27(3,4)5)30(23,32)33)21(16(15)2)14-35(26(37)34-29)28-12-19(20(28)13-28)25(36)38-6/h7-8,11,14-16,23-24H,9-10,12-13H2,1-6H3,(H,34,37)/t15-,16+,23?,24?,28?,29?/m0/s1
InChIKeySSXBTQLHYUHVGV-BYPJBJGYSA-N
MW545.07 g/mol
LogP6.92
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[2.1.0]pent-1-ene-2-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[2.1.0]pent-1-ene-2-carboxylate (PubChem CID 139548659) has the molecular formula C30H35ClF2N2O3 and a molecular weight of 545.07 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[2.1.0]pent-1-ene-2-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[2.1.0]pent-1-ene-2-carboxylate
PubChem CID139548659
Molecular FormulaC30H35ClF2N2O3
Molecular Weight545.07 g/mol
Exact Mass544.23
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[2.1.0]pent-1-ene-2-carboxylate
SMILESCOC(=O)C1=C2CC2(N2C=C3[C@H](C)[C@@H](C)CCC3(c3ccc(C4C(C(C)(C)C)C4(F)F)c(Cl)c3)NC2=O)C1
InChIInChI=1S/C30H35ClF2N2O3/c1-15-9-10-29(17-7-8-18(22(31)11-17)23-24(27(3,4)5)30(23,32)33)21(16(15)2)14-35(26(37)34-29)28-12-19(20(28)13-28)25(36)38-6/h7-8,11,14-16,23-24H,9-10,12-13H2,1-6H3,(H,34,37)/t15-,16+,23?,24?,28?,29?/m0/s1
InChIKeySSXBTQLHYUHVGV-BYPJBJGYSA-N
XLogP6.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.07
LogP ≤ 56.92
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[2.1.0]pent-1-ene-2-carboxylate with MolForge

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Launch Full Analysis

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[2.1.1]hexane-1-carboxylate
CID 139530208
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
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-[(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
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-[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-[(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
4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid
CID 147668485
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate
CID 69310809
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
CID 139548735
methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate
CID 88774912

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[2.1.0]pent-1-ene-2-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[2.1.0]pent-1-ene-2-carboxylate (CID 139548659) 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[2.1.0]pent-1-ene-2-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[2.1.0]pent-1-ene-2-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[2.1.0]pent-1-ene-2-carboxylate is COC(=O)C1=C2CC2(N2C=C3[C@H](C)[C@@H](C)CCC3(c3ccc(C4C(C(C)(C)C)C4(F)F)c(Cl)c3)NC2=O)C1.
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[2.1.0]pent-1-ene-2-carboxylate?
The InChIKey is SSXBTQLHYUHVGV-BYPJBJGYSA-N. The full InChI is InChI=1S/C30H35ClF2N2O3/c1-15-9-10-29(17-7-8-18(22(31)11-17)23-24(27(3,4)5)30(23,32)33)21(16(15)2)14-35(26(37)34-29)28-12-19(20(28)13-28)25(36)38-6/h7-8,11,14-16,23-24H,9-10,12-13H2,1-6H3,(H,34,37)/t15-,16+,23?,24?,28?,29?/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[2.1.0]pent-1-ene-2-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[2.1.0]pent-1-ene-2-carboxylate has a molecular weight of 545.07 g/mol, XLogP of 6.92, 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[2.1.0]pent-1-ene-2-carboxylate is sourced from PubChem (CID 139548659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).