[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate

C27H27N3O3 — CID 54596185

IUPAC[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate
SMILESNC(=O)N1c2ccccc2C[C@@H](OC(=O)[C@@H]2CCCN2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C27H27N3O3/c28-27(32)30-22-13-6-4-11-20(22)17-25(21-12-5-7-14-23(21)30)33-26(31)24-15-8-16-29(24)18-19-9-2-1-3-10-19/h1-7,9-14,24-25H,8,15-18H2,(H2,28,32)/t24-,25+/m0/s1
InChIKeyFHUUKVZSGKVPFN-LOSJGSFVSA-N
MW441.53 g/mol
LogP4.71
Rot. Bonds4

About [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate

[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate (PubChem CID 54596185) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate
PubChem CID54596185
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate
SMILESNC(=O)N1c2ccccc2C[C@@H](OC(=O)[C@@H]2CCCN2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C27H27N3O3/c28-27(32)30-22-13-6-4-11-20(22)17-25(21-12-5-7-14-23(21)30)33-26(31)24-15-8-16-29(24)18-19-9-2-1-3-10-19/h1-7,9-14,24-25H,8,15-18H2,(H2,28,32)/t24-,25+/m0/s1
InChIKeyFHUUKVZSGKVPFN-LOSJGSFVSA-N
XLogP4.71
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) cyclohexanecarboxylate
CID 10155679
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-chlorobenzoate
CID 10222152
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
2-propan-2-yloxyethyl 1-benzylpiperidine-2-carboxylate
CID 75373371
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480

Frequently Asked Questions

What is the IUPAC name of [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate (CID 54596185) is [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate is NC(=O)N1c2ccccc2C[C@@H](OC(=O)[C@@H]2CCCN2Cc2ccccc2)c2ccccc21.
What is the InChIKey of [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is FHUUKVZSGKVPFN-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H27N3O3/c28-27(32)30-22-13-6-4-11-20(22)17-25(21-12-5-7-14-23(21)30)33-26(31)24-15-8-16-29(24)18-19-9-2-1-3-10-19/h1-7,9-14,24-25H,8,15-18H2,(H2,28,32)/t24-,25+/m0/s1.
What are the key properties of [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate?
[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54596185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).