(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide

C30H29N3O2 — CID 71699298

IUPAC(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)NCc2ccccc2)cc1-3
InChIInChI=1S/C30H29N3O2/c1-30(2,3)21-11-13-25-22(16-21)23-17-28(35)32-26-12-9-19(15-24(26)29(23)33-25)10-14-27(34)31-18-20-7-5-4-6-8-20/h4-16,33H,17-18H2,1-3H3,(H,31,34)(H,32,35)/b14-10+
InChIKeyBZDJMPFKFTXEPK-GXDHUFHOSA-N
MW463.58 g/mol
LogP5.96
Rot. Bonds4

About (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide

(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide (PubChem CID 71699298) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide
PubChem CID71699298
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)NCc2ccccc2)cc1-3
InChIInChI=1S/C30H29N3O2/c1-30(2,3)21-11-13-25-22(16-21)23-17-28(35)32-26-12-9-19(15-24(26)29(23)33-25)10-14-27(34)31-18-20-7-5-4-6-8-20/h4-16,33H,17-18H2,1-3H3,(H,31,34)(H,32,35)/b14-10+
InChIKeyBZDJMPFKFTXEPK-GXDHUFHOSA-N
XLogP5.96
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-3-yl]prop-2-enenitrile
CID 11326076
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
(E)-3-(4-tert-butylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 6278792
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide
CID 175809323
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide (CID 71699298) is (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide is CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)NCc2ccccc2)cc1-3.
What is the InChIKey of (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide?
The InChIKey is BZDJMPFKFTXEPK-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-30(2,3)21-11-13-25-22(16-21)23-17-28(35)32-26-12-9-19(15-24(26)29(23)33-25)10-14-27(34)31-18-20-7-5-4-6-8-20/h4-16,33H,17-18H2,1-3H3,(H,31,34)(H,32,35)/b14-10+.
What are the key properties of (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide?
(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide has a molecular weight of 463.58 g/mol, XLogP of 5.96, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide is sourced from PubChem (CID 71699298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).