(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

C26H34N2O3 — CID 133070123

IUPAC(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
SMILESCCN1CCCCN(C(=O)c2ccc(C)cc2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C26H34N2O3/c1-5-27-16-8-9-17-28(25(29)21-14-12-20(4)13-15-21)23(19(2)3)18-31-24-11-7-6-10-22(24)26(27)30/h6-7,10-15,19,23H,5,8-9,16-18H2,1-4H3/t23-/m1/s1
InChIKeyQSEBDBDIHYBCPC-HSZRJFAPSA-N
MW422.57 g/mol
LogP4.80
Rot. Bonds3

About (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

(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 (PubChem CID 133070123) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133070123
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(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
SMILESCCN1CCCCN(C(=O)c2ccc(C)cc2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C26H34N2O3/c1-5-27-16-8-9-17-28(25(29)21-14-12-20(4)13-15-21)23(19(2)3)18-31-24-11-7-6-10-22(24)26(27)30/h6-7,10-15,19,23H,5,8-9,16-18H2,1-4H3/t23-/m1/s1
InChIKeyQSEBDBDIHYBCPC-HSZRJFAPSA-N
XLogP4.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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)-11-ethyl-5-[2-(4-methylphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078246
(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-[4-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066859
(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
(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872
(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)-5-(3-cyclopentylpropanoyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079405

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCN(C(=O)c2ccc(C)cc2)[C@@H](C(C)C)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is QSEBDBDIHYBCPC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-5-27-16-8-9-17-28(25(29)21-14-12-20(4)13-15-21)23(19(2)3)18-31-24-11-7-6-10-22(24)26(27)30/h6-7,10-15,19,23H,5,8-9,16-18H2,1-4H3/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.57 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133070123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).