N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

C28H28N4O3 — CID 22975069

IUPACN-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)C2CCc3ccccc3N2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28N4O3/c1-17-20-10-4-5-11-21(20)22-12-6-8-14-25(22)32(28(17)35)31-26(33)18(2)29-27(34)24-16-15-19-9-3-7-13-23(19)30-24/h3-14,17-18,24,30H,15-16H2,1-2H3,(H,29,34)(H,31,33)/t17?,18-,24?/m0/s1
InChIKeyCFMUCBLALGWABC-JZGPVCMCSA-N
MW468.56 g/mol
LogP3.77
Rot. Bonds4

About N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide (PubChem CID 22975069) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
PubChem CID22975069
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)C2CCc3ccccc3N2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28N4O3/c1-17-20-10-4-5-11-21(20)22-12-6-8-14-25(22)32(28(17)35)31-26(33)18(2)29-27(34)24-16-15-19-9-3-7-13-23(19)30-24/h3-14,17-18,24,30H,15-16H2,1-2H3,(H,29,34)(H,31,33)/t17?,18-,24?/m0/s1
InChIKeyCFMUCBLALGWABC-JZGPVCMCSA-N
XLogP3.77
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide
CID 20589648
3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 22984379
2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide
CID 20589535
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 69269410
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide
CID 22984365
N-[(2S)-1-[[(7S)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 54233901
(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 20578884
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 22984316
(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 22984374
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 22984444
(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
CID 11523177
(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 11580685

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide (CID 22975069) is N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)C2CCc3ccccc3N2)c2ccccc2-c2ccccc21.
What is the InChIKey of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
The InChIKey is CFMUCBLALGWABC-JZGPVCMCSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-17-20-10-4-5-11-21(20)22-12-6-8-14-25(22)32(28(17)35)31-26(33)18(2)29-27(34)24-16-15-19-9-3-7-13-23(19)30-24/h3-14,17-18,24,30H,15-16H2,1-2H3,(H,29,34)(H,31,33)/t17?,18-,24?/m0/s1.
What are the key properties of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide is sourced from PubChem (CID 22975069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).