(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C27H33N3O4 — CID 26132778

IUPAC(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESC=CCOc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)c1
InChIInChI=1S/C27H33N3O4/c1-2-14-33-24-12-6-9-22(15-24)27(32)29-17-25(34-20-21-8-7-13-28-16-21)18-30(26(31)19-29)23-10-4-3-5-11-23/h2,6-9,12-13,15-16,23,25H,1,3-5,10-11,14,17-20H2/t25-/m0/s1
InChIKeyXOXNVGRSYKADAP-VWLOTQADSA-N
MW463.58 g/mol
LogP3.85
Rot. Bonds8

About (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26132778) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26132778
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESC=CCOc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)c1
InChIInChI=1S/C27H33N3O4/c1-2-14-33-24-12-6-9-22(15-24)27(32)29-17-25(34-20-21-8-7-13-28-16-21)18-30(26(31)19-29)23-10-4-3-5-11-23/h2,6-9,12-13,15-16,23,25H,1,3-5,10-11,14,17-20H2/t25-/m0/s1
InChIKeyXOXNVGRSYKADAP-VWLOTQADSA-N
XLogP3.85
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137818
(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26133474
(6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26139481
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159371
(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26133191
(6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26134001
(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26219889
(6S)-1-cyclohexyl-4-(1-propan-2-ylpyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26146652
1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45160101

Frequently Asked Questions

What is the IUPAC name of (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26132778) is (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is C=CCOc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)c1.
What is the InChIKey of (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is XOXNVGRSYKADAP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-2-14-33-24-12-6-9-22(15-24)27(32)29-17-25(34-20-21-8-7-13-28-16-21)18-30(26(31)19-29)23-10-4-3-5-11-23/h2,6-9,12-13,15-16,23,25H,1,3-5,10-11,14,17-20H2/t25-/m0/s1.
What are the key properties of (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 463.58 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26132778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).