(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide

C15H20ClN3O2 — CID 125014572

IUPAC(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(Cc2cccc(Cl)c2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C15H20ClN3O2/c1-11(20)19-6-5-18(9-13(10-19)15(17)21)8-12-3-2-4-14(16)7-12/h2-4,7,13H,5-6,8-10H2,1H3,(H2,17,21)/t13-/m1/s1
InChIKeyWNJNQFKDEWZHHD-CYBMUJFWSA-N
MW309.80 g/mol
LogP1.11
Rot. Bonds3

About (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide

(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 125014572) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID125014572
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(Cc2cccc(Cl)c2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C15H20ClN3O2/c1-11(20)19-6-5-18(9-13(10-19)15(17)21)8-12-3-2-4-14(16)7-12/h2-4,7,13H,5-6,8-10H2,1H3,(H2,17,21)/t13-/m1/s1
InChIKeyWNJNQFKDEWZHHD-CYBMUJFWSA-N
XLogP1.11
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591
1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
CID 124985735
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
N-(2-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 6466390
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616

Frequently Asked Questions

What is the IUPAC name of (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide (CID 125014572) is (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(Cc2cccc(Cl)c2)C[C@@H](C(N)=O)C1.
What is the InChIKey of (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is WNJNQFKDEWZHHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-11(20)19-6-5-18(9-13(10-19)15(17)21)8-12-3-2-4-14(16)7-12/h2-4,7,13H,5-6,8-10H2,1H3,(H2,17,21)/t13-/m1/s1.
What are the key properties of (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide?
(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 309.80 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125014572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).