N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide

C28H27N3O3 — CID 3041791

IUPACN-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)C13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)c1ccccc1
InChIInChI=1S/C28H27N3O3/c32-24-14-22-25-19-13-23-28(9-10-30(23)15-17(19)8-11-34-22)20-12-18(6-7-21(20)31(24)26(25)28)29-27(33)16-4-2-1-3-5-16/h1-8,12,19,22-23,25-26H,9-11,13-15H2,(H,29,33)/t19-,22-,23-,25-,26-,28?/m0/s1
InChIKeySCMHQQGQJOSHDU-SXDAMIFSSA-N
MW453.54 g/mol
LogP3.34
Rot. Bonds2

About N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide

N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide (PubChem CID 3041791) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide
PubChem CID3041791
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)C13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)c1ccccc1
InChIInChI=1S/C28H27N3O3/c32-24-14-22-25-19-13-23-28(9-10-30(23)15-17(19)8-11-34-22)20-12-18(6-7-21(20)31(24)26(25)28)29-27(33)16-4-2-1-3-5-16/h1-8,12,19,22-23,25-26H,9-11,13-15H2,(H,29,33)/t19-,22-,23-,25-,26-,28?/m0/s1
InChIKeySCMHQQGQJOSHDU-SXDAMIFSSA-N
XLogP3.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide
CID 164619693
(4aR,5aS,8aS,13aR,15aR,15bS)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 163008978
(1R,15E,22R)-12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one
CID 59827878
(4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 100795722
1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 54604370
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 131880463
(4aR,5aS,8aR,13aS,15Z,15aR,15bR)-15-hydroxyimino-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;hydrochloride
CID 56841841
(4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
CID 124768383
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)benzamide
CID 110461592
N-benzyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3443587
(1R,9R,16S,20S,21S,29R,36S,38R,39R,40S)-15-prop-2-enyl-10,30-dioxa-8,28,35-triaza-15-azoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene bromide
CID 42619666

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide?
The IUPAC name of N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide (CID 3041791) is N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide.
What is the SMILES notation for N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide?
The canonical SMILES for N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide is O=C(Nc1ccc2c(c1)C13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)c1ccccc1.
What is the InChIKey of N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide?
The InChIKey is SCMHQQGQJOSHDU-SXDAMIFSSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-24-14-22-25-19-13-23-28(9-10-30(23)15-17(19)8-11-34-22)20-12-18(6-7-21(20)31(24)26(25)28)29-27(33)16-4-2-1-3-5-16/h1-8,12,19,22-23,25-26H,9-11,13-15H2,(H,29,33)/t19-,22-,23-,25-,26-,28?/m0/s1.
What are the key properties of N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide?
N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide has a molecular weight of 453.54 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide is sourced from PubChem (CID 3041791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).