(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C28H36N2O3 — CID 133078595

IUPAC(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(C(=O)CC2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C28H36N2O3/c1-2-29-17-9-4-10-18-30(27(31)20-23-15-16-23)24(19-22-11-5-3-6-12-22)21-33-26-14-8-7-13-25(26)28(29)32/h3,5-8,11-14,23-24H,2,4,9-10,15-21H2,1H3/t24-/m0/s1
InChIKeyWRCCXBSPLOPURM-DEOSSOPVSA-N
MW448.61 g/mol
LogP4.95
Rot. Bonds5

About (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 133078595) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
PubChem CID133078595
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(C(=O)CC2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C28H36N2O3/c1-2-29-17-9-4-10-18-30(27(31)20-23-15-16-23)24(19-22-11-5-3-6-12-22)21-33-26-14-8-7-13-25(26)28(29)32/h3,5-8,11-14,23-24H,2,4,9-10,15-21H2,1H3/t24-/m0/s1
InChIKeyWRCCXBSPLOPURM-DEOSSOPVSA-N
XLogP4.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-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-(3-cyclopentylpropanoyl)-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069676
(4S)-5-(2-cyclopentylacetyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079325
(4S)-5-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078208
(4R)-4-benzyl-10-ethyl-5-[2-(4-methylanilino)acetyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133067757
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
(4S)-4-benzyl-10-ethyl-5-(2-phenylbutanoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133072273
(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079346
(4S)-4-benzyl-5-(2-methoxyacetyl)-12-(2-methoxyethyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079448
(4S)-5-(2-aminopyridine-3-carbonyl)-4-benzyl-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079604
(4S)-4-benzyl-12-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077799
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The IUPAC name of (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 133078595) is (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-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-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The canonical SMILES for (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is CCN1CCCCCN(C(=O)CC2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The InChIKey is WRCCXBSPLOPURM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-2-29-17-9-4-10-18-30(27(31)20-23-15-16-23)24(19-22-11-5-3-6-12-22)21-33-26-14-8-7-13-25(26)28(29)32/h3,5-8,11-14,23-24H,2,4,9-10,15-21H2,1H3/t24-/m0/s1.
What are the key properties of (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 448.61 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 133078595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).