(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C27H35N3O3 — CID 124974078

IUPAC(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CC2(O)CCCCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C27H35N3O3/c1-2-29-15-16-30(25(31)18-27(33)12-6-3-7-13-27)20-23(26(29)32)17-21-9-4-5-11-24(21)22-10-8-14-28-19-22/h4-5,8-11,14,19,23,33H,2-3,6-7,12-13,15-18,20H2,1H3/t23-/m0/s1
InChIKeyKODOEJVJJZSUND-QHCPKHFHSA-N
MW449.60 g/mol
LogP3.68
Rot. Bonds6

About (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 124974078) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID124974078
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CC2(O)CCCCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C27H35N3O3/c1-2-29-15-16-30(25(31)18-27(33)12-6-3-7-13-27)20-23(26(29)32)17-21-9-4-5-11-24(21)22-10-8-14-28-19-22/h4-5,8-11,14,19,23,33H,2-3,6-7,12-13,15-18,20H2,1H3/t23-/m0/s1
InChIKeyKODOEJVJJZSUND-QHCPKHFHSA-N
XLogP3.68
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124987167
(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92578958
(6S)-4-ethyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591666
(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 125022388
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591664
1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110123369
(6S)-4-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92589382
4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230235
(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124951107
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 124974078) is (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)CC2(O)CCCCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is KODOEJVJJZSUND-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-29-15-16-30(25(31)18-27(33)12-6-3-7-13-27)20-23(26(29)32)17-21-9-4-5-11-24(21)22-10-8-14-28-19-22/h4-5,8-11,14,19,23,33H,2-3,6-7,12-13,15-18,20H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 449.60 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 124974078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).