(4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

C33H36ClFN2O3 — CID 133071828

IUPAC(4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)C2(c3ccccc3F)CCCC2)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C33H36ClFN2O3/c1-36-19-9-10-20-37(32(39)33(17-7-8-18-33)28-13-5-6-14-29(28)35)26(21-24-11-3-2-4-12-24)23-40-30-16-15-25(34)22-27(30)31(36)38/h2-6,11-16,22,26H,7-10,17-21,23H2,1H3/t26-/m1/s1
InChIKeyLXZYJOSHQJAFQL-AREMUKBSSA-N
MW563.11 g/mol
LogP6.68
Rot. Bonds4

About (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

(4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (PubChem CID 133071828) has the molecular formula C33H36ClFN2O3 and a molecular weight of 563.11 g/mol. Its IUPAC name is (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.

Molecular Properties

Compound Name(4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
PubChem CID133071828
Molecular FormulaC33H36ClFN2O3
Molecular Weight563.11 g/mol
Exact Mass562.24
IUPAC Name(4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)C2(c3ccccc3F)CCCC2)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C33H36ClFN2O3/c1-36-19-9-10-20-37(32(39)33(17-7-8-18-33)28-13-5-6-14-29(28)35)26(21-24-11-3-2-4-12-24)23-40-30-16-15-25(34)22-27(30)31(36)38/h2-6,11-16,22,26H,7-10,17-21,23H2,1H3/t26-/m1/s1
InChIKeyLXZYJOSHQJAFQL-AREMUKBSSA-N
XLogP6.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.11
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one with MolForge

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Related Compounds

(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133069796
(4S)-4-benzyl-10-ethyl-5-[1-(4-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070080
(4S)-4-benzyl-5-(5-chloropyridine-2-carbonyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078257
(4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069699
(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079660
(4R)-4-benzyl-10-methyl-5-[2-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066416
(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 110062808
(4R)-4-benzyl-5-hexanoyl-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133072488
(4S)-4-benzyl-5-(3-cyclopentylpropanoyl)-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079705
(4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133072344
(4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070452
(4R)-4-benzyl-5-(2-methoxybenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133066654

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The IUPAC name of (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (CID 133071828) is (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.
What is the SMILES notation for (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The canonical SMILES for (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is CN1CCCCN(C(=O)C2(c3ccccc3F)CCCC2)[C@H](Cc2ccccc2)COc2ccc(Cl)cc2C1=O.
What is the InChIKey of (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The InChIKey is LXZYJOSHQJAFQL-AREMUKBSSA-N. The full InChI is InChI=1S/C33H36ClFN2O3/c1-36-19-9-10-20-37(32(39)33(17-7-8-18-33)28-13-5-6-14-29(28)35)26(21-24-11-3-2-4-12-24)23-40-30-16-15-25(34)22-27(30)31(36)38/h2-6,11-16,22,26H,7-10,17-21,23H2,1H3/t26-/m1/s1.
What are the key properties of (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
(4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one has a molecular weight of 563.11 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is sourced from PubChem (CID 133071828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).