[1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol

C20H27N3O3 — CID 144755598

IUPAC[1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol
SMILESO=[N+]([O-])C1(CO)CN(CC2=CCCC=C2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H27N3O3/c24-17-20(23(25)26)15-21(13-18-7-3-1-4-8-18)11-12-22(16-20)14-19-9-5-2-6-10-19/h1,3-5,7-10,24H,2,6,11-17H2
InChIKeySFCKKWLRRBRTKI-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.09
Rot. Bonds6

About [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol

[1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol (PubChem CID 144755598) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol.

Molecular Properties

Compound Name[1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol
PubChem CID144755598
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol
SMILESO=[N+]([O-])C1(CO)CN(CC2=CCCC=C2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H27N3O3/c24-17-20(23(25)26)15-21(13-18-7-3-1-4-8-18)11-12-22(16-20)14-19-9-5-2-6-10-19/h1,3-5,7-10,24H,2,6,11-17H2
InChIKeySFCKKWLRRBRTKI-UHFFFAOYSA-N
XLogP2.09
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol?
The IUPAC name of [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol (CID 144755598) is [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol.
What is the SMILES notation for [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol?
The canonical SMILES for [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol is O=[N+]([O-])C1(CO)CN(CC2=CCCC=C2)CCN(Cc2ccccc2)C1.
What is the InChIKey of [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol?
The InChIKey is SFCKKWLRRBRTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-17-20(23(25)26)15-21(13-18-7-3-1-4-8-18)11-12-22(16-20)14-19-9-5-2-6-10-19/h1,3-5,7-10,24H,2,6,11-17H2.
What are the key properties of [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol?
[1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol has a molecular weight of 357.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-6-nitro-1,4-diazepan-6-yl]methanol is sourced from PubChem (CID 144755598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).