(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one

C24H30N2O3 — CID 155995625

IUPAC(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
SMILESCC(=O)N1CCCCc2ccccc2OC[C@H](Cc2ccccc2)N(C)C(=O)C1
InChIInChI=1S/C24H30N2O3/c1-19(27)26-15-9-8-13-21-12-6-7-14-23(21)29-18-22(25(2)24(28)17-26)16-20-10-4-3-5-11-20/h3-7,10-12,14,22H,8-9,13,15-18H2,1-2H3/t22-/m0/s1
InChIKeyYPCPPACYBAHFGV-QFIPXVFZSA-N
MW394.51 g/mol
LogP3.32
Rot. Bonds2

About (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one

(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one (PubChem CID 155995625) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one.

Molecular Properties

Compound Name(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
PubChem CID155995625
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Name(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
SMILESCC(=O)N1CCCCc2ccccc2OC[C@H](Cc2ccccc2)N(C)C(=O)C1
InChIInChI=1S/C24H30N2O3/c1-19(27)26-15-9-8-13-21-12-6-7-14-23(21)29-18-22(25(2)24(28)17-26)16-20-10-4-3-5-11-20/h3-7,10-12,14,22H,8-9,13,15-18H2,1-2H3/t22-/m0/s1
InChIKeyYPCPPACYBAHFGV-QFIPXVFZSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one with MolForge

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Related Compounds

(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074382
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
CID 110070083
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077979
(4R,12S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074520
1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone
CID 155998346
(4R,12S)-4-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078821
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854
(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-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 110064999
(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166631720

Frequently Asked Questions

What is the IUPAC name of (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
The IUPAC name of (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one (CID 155995625) is (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one.
What is the SMILES notation for (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
The canonical SMILES for (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one is CC(=O)N1CCCCc2ccccc2OC[C@H](Cc2ccccc2)N(C)C(=O)C1.
What is the InChIKey of (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
The InChIKey is YPCPPACYBAHFGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-19(27)26-15-9-8-13-21-12-6-7-14-23(21)29-18-22(25(2)24(28)17-26)16-20-10-4-3-5-11-20/h3-7,10-12,14,22H,8-9,13,15-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one has a molecular weight of 394.51 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one is sourced from PubChem (CID 155995625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).