(3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide

C14H23N3O3 — CID 87870030

IUPAC(3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide
SMILESO=CN[C@H]1CCCCN(C(=O)NC2CCCCC2)C1=O
InChIInChI=1S/C14H23N3O3/c18-10-15-12-8-4-5-9-17(13(12)19)14(20)16-11-6-2-1-3-7-11/h10-12H,1-9H2,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKeyIAVTWEDBSWIFJS-LBPRGKRZSA-N
MW281.36 g/mol
LogP1.16
Rot. Bonds3

About (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide

(3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide (PubChem CID 87870030) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide
PubChem CID87870030
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide
SMILESO=CN[C@H]1CCCCN(C(=O)NC2CCCCC2)C1=O
InChIInChI=1S/C14H23N3O3/c18-10-15-12-8-4-5-9-17(13(12)19)14(20)16-11-6-2-1-3-7-11/h10-12H,1-9H2,(H,15,18)(H,16,20)/t12-/m0/s1
InChIKeyIAVTWEDBSWIFJS-LBPRGKRZSA-N
XLogP1.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide?
The IUPAC name of (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide (CID 87870030) is (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide.
What is the SMILES notation for (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide?
The canonical SMILES for (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide is O=CN[C@H]1CCCCN(C(=O)NC2CCCCC2)C1=O.
What is the InChIKey of (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide?
The InChIKey is IAVTWEDBSWIFJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O3/c18-10-15-12-8-4-5-9-17(13(12)19)14(20)16-11-6-2-1-3-7-11/h10-12H,1-9H2,(H,15,18)(H,16,20)/t12-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide?
(3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-3-formamido-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 87870030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).