N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide

C41H39N3O2 — CID 59550567

IUPACN-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC3(CCCCN3Cc3ccccc3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C41H39N3O2/c45-39(37-19-9-8-18-36(37)32-15-5-2-6-16-32)42-35-23-21-33(22-24-35)40(46)44-28-26-41(29-34-17-7-10-20-38(34)44)25-11-12-27-43(41)30-31-13-3-1-4-14-31/h1-10,13-24H,11-12,25-30H2,(H,42,45)
InChIKeyCHVLYAJPEUTUOC-UHFFFAOYSA-N
MW605.78 g/mol
LogP8.62
Rot. Bonds6

About N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide

N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 59550567) has the molecular formula C41H39N3O2 and a molecular weight of 605.78 g/mol. Its IUPAC name is N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID59550567
Molecular FormulaC41H39N3O2
Molecular Weight605.78 g/mol
Exact Mass605.30
IUPAC NameN-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC3(CCCCN3Cc3ccccc3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C41H39N3O2/c45-39(37-19-9-8-18-36(37)32-15-5-2-6-16-32)42-35-23-21-33(22-24-35)40(46)44-28-26-41(29-34-17-7-10-20-38(34)44)25-11-12-27-43(41)30-31-13-3-1-4-14-31/h1-10,13-24H,11-12,25-30H2,(H,42,45)
InChIKeyCHVLYAJPEUTUOC-UHFFFAOYSA-N
XLogP8.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide (CID 59550567) is N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCC3(CCCCN3Cc3ccccc3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is CHVLYAJPEUTUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O2/c45-39(37-19-9-8-18-36(37)32-15-5-2-6-16-32)42-35-23-21-33(22-24-35)40(46)44-28-26-41(29-34-17-7-10-20-38(34)44)25-11-12-27-43(41)30-31-13-3-1-4-14-31/h1-10,13-24H,11-12,25-30H2,(H,42,45).
What are the key properties of N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide?
N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 605.78 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 59550567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).