6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C30H36ClN3O3 — CID 68632940

IUPAC6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCOC)C1=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O3/c1-3-21(22-7-5-4-6-8-22)20-34-15-13-27(33-28(30(34)36)14-16-37-2)19-32-29(35)25-10-9-24-18-26(31)12-11-23(24)17-25/h4-12,17-18,21,27-28,33H,3,13-16,19-20H2,1-2H3,(H,32,35)/t21?,27-,28-/m0/s1
InChIKeyGMVYBYJIVATXGS-DNKXBQEZSA-N
MW522.09 g/mol
LogP5.01
Rot. Bonds10

About 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 68632940) has the molecular formula C30H36ClN3O3 and a molecular weight of 522.09 g/mol. Its IUPAC name is 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID68632940
Molecular FormulaC30H36ClN3O3
Molecular Weight522.09 g/mol
Exact Mass521.24
IUPAC Name6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCOC)C1=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O3/c1-3-21(22-7-5-4-6-8-22)20-34-15-13-27(33-28(30(34)36)14-16-37-2)19-32-29(35)25-10-9-24-18-26(31)12-11-23(24)17-25/h4-12,17-18,21,27-28,33H,3,13-16,19-20H2,1-2H3,(H,32,35)/t21?,27-,28-/m0/s1
InChIKeyGMVYBYJIVATXGS-DNKXBQEZSA-N
XLogP5.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 68632940) is 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCOC)C1=O)c1ccccc1.
What is the InChIKey of 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is GMVYBYJIVATXGS-DNKXBQEZSA-N. The full InChI is InChI=1S/C30H36ClN3O3/c1-3-21(22-7-5-4-6-8-22)20-34-15-13-27(33-28(30(34)36)14-16-37-2)19-32-29(35)25-10-9-24-18-26(31)12-11-23(24)17-25/h4-12,17-18,21,27-28,33H,3,13-16,19-20H2,1-2H3,(H,32,35)/t21?,27-,28-/m0/s1.
What are the key properties of 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 522.09 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 68632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).