1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C26H31N5O3 — CID 45159371

IUPAC1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(Cn1ncc2ccccc21)N1CC(=O)N(C2CCCCC2)CC(OCc2cccnc2)C1
InChIInChI=1S/C26H31N5O3/c32-25(18-31-24-11-5-4-8-21(24)14-28-31)29-15-23(34-19-20-7-6-12-27-13-20)16-30(26(33)17-29)22-9-2-1-3-10-22/h4-8,11-14,22-23H,1-3,9-10,15-19H2
InChIKeyFHXZZJTTWLGGQV-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.02
Rot. Bonds6

About 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159371) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159371
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(Cn1ncc2ccccc21)N1CC(=O)N(C2CCCCC2)CC(OCc2cccnc2)C1
InChIInChI=1S/C26H31N5O3/c32-25(18-31-24-11-5-4-8-21(24)14-28-31)29-15-23(34-19-20-7-6-12-27-13-20)16-30(26(33)17-29)22-9-2-1-3-10-22/h4-8,11-14,22-23H,1-3,9-10,15-19H2
InChIKeyFHXZZJTTWLGGQV-UHFFFAOYSA-N
XLogP3.02
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45160101
(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
(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-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26139481
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26132778
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154
(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26134582

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 45159371) is 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is O=C(Cn1ncc2ccccc21)N1CC(=O)N(C2CCCCC2)CC(OCc2cccnc2)C1.
What is the InChIKey of 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is FHXZZJTTWLGGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c32-25(18-31-24-11-5-4-8-21(24)14-28-31)29-15-23(34-19-20-7-6-12-27-13-20)16-30(26(33)17-29)22-9-2-1-3-10-22/h4-8,11-14,22-23H,1-3,9-10,15-19H2.
What are the key properties of 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 461.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).