(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

C31H37N3O3 — CID 133067757

IUPAC(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
SMILESCCN1CCCCN(C(=O)CNc2ccc(C)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C31H37N3O3/c1-3-33-19-9-10-20-34(30(35)22-32-26-17-15-24(2)16-18-26)27(21-25-11-5-4-6-12-25)23-37-29-14-8-7-13-28(29)31(33)36/h4-8,11-18,27,32H,3,9-10,19-23H2,1-2H3/t27-/m1/s1
InChIKeyWSEFETXNNJOYDD-HHHXNRCGSA-N
MW499.66 g/mol
LogP5.18
Rot. Bonds6

About (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

(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 (PubChem CID 133067757) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133067757
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name(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
SMILESCCN1CCCCN(C(=O)CNc2ccc(C)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C31H37N3O3/c1-3-33-19-9-10-20-34(30(35)22-32-26-17-15-24(2)16-18-26)27(21-25-11-5-4-6-12-25)23-37-29-14-8-7-13-28(29)31(33)36/h4-8,11-18,27,32H,3,9-10,19-23H2,1-2H3/t27-/m1/s1
InChIKeyWSEFETXNNJOYDD-HHHXNRCGSA-N
XLogP5.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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)-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-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)-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
(4R)-4-benzyl-10-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069772
(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)-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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCN(C(=O)CNc2ccc(C)cc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is WSEFETXNNJOYDD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-3-33-19-9-10-20-34(30(35)22-32-26-17-15-24(2)16-18-26)27(21-25-11-5-4-6-12-25)23-37-29-14-8-7-13-28(29)31(33)36/h4-8,11-18,27,32H,3,9-10,19-23H2,1-2H3/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.66 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133067757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).