(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C24H29ClN2O3 — CID 133069756

IUPAC(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN2O3/c1-17(2)21-16-30-22-12-5-4-11-20(22)24(29)26(3)13-6-7-14-27(21)23(28)18-9-8-10-19(25)15-18/h4-5,8-12,15,17,21H,6-7,13-14,16H2,1-3H3/t21-/m1/s1
InChIKeyXAKCEXIEEGFXJW-OAQYLSRUSA-N
MW428.96 g/mol
LogP4.75
Rot. Bonds2

About (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133069756) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
PubChem CID133069756
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN2O3/c1-17(2)21-16-30-22-12-5-4-11-20(22)24(29)26(3)13-6-7-14-27(21)23(28)18-9-8-10-19(25)15-18/h4-5,8-12,15,17,21H,6-7,13-14,16H2,1-3H3/t21-/m1/s1
InChIKeyXAKCEXIEEGFXJW-OAQYLSRUSA-N
XLogP4.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

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Related Compounds

(4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069627
(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069971
(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077856
(4S)-10-ethyl-5-(4-methylbenzoyl)-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070123
(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133069575
(4S)-11-methyl-5-(3-methylbutanoyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077831
(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078259
(4S)-5-[2-(4-chlorophenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077825
(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078936
(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079616
(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
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133069756) is (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is XAKCEXIEEGFXJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-17(2)21-16-30-22-12-5-4-11-20(22)24(29)26(3)13-6-7-14-27(21)23(28)18-9-8-10-19(25)15-18/h4-5,8-12,15,17,21H,6-7,13-14,16H2,1-3H3/t21-/m1/s1.
What are the key properties of (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 428.96 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).