(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

C28H30ClN3O3 — CID 133078257

IUPAC(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
SMILESCN1CCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C28H30ClN3O3/c1-31-16-8-3-9-17-32(28(34)25-15-14-22(29)19-30-25)23(18-21-10-4-2-5-11-21)20-35-26-13-7-6-12-24(26)27(31)33/h2,4-7,10-15,19,23H,3,8-9,16-18,20H2,1H3/t23-/m0/s1
InChIKeyHXBBJHZFDNHXMB-QHCPKHFHSA-N
MW492.02 g/mol
LogP5.12
Rot. Bonds3

About (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

(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 (PubChem CID 133078257) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133078257
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name(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
SMILESCN1CCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C28H30ClN3O3/c1-31-16-8-3-9-17-32(28(34)25-15-14-22(29)19-30-25)23(18-21-10-4-2-5-11-21)20-35-26-13-7-6-12-24(26)27(31)33/h2,4-7,10-15,19,23H,3,8-9,16-18,20H2,1H3/t23-/m0/s1
InChIKeyHXBBJHZFDNHXMB-QHCPKHFHSA-N
XLogP5.12
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078244
(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
(4R)-4-benzyl-12-methyl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133069787
(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-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-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070452
(4S)-10-methyl-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079786

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCCN(C(=O)c2ccc(Cl)cn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is HXBBJHZFDNHXMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-31-16-8-3-9-17-32(28(34)25-15-14-22(29)19-30-25)23(18-21-10-4-2-5-11-21)20-35-26-13-7-6-12-24(26)27(31)33/h2,4-7,10-15,19,23H,3,8-9,16-18,20H2,1H3/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.02 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133078257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).