3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine

C28H31N3O2 — CID 164880624

IUPAC3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2
InChIInChI=1S/C28H31N3O2/c32-31(33)27-12-11-22-13-17-29(18-14-25(22)21-27)26-15-19-30(20-16-26)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,26,28H,13-20H2
InChIKeyPHZOPVXZHFMHCM-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.25
Rot. Bonds5

About 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine

3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 164880624) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID164880624
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2
InChIInChI=1S/C28H31N3O2/c32-31(33)27-12-11-22-13-17-29(18-14-25(22)21-27)26-15-19-30(20-16-26)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,26,28H,13-20H2
InChIKeyPHZOPVXZHFMHCM-UHFFFAOYSA-N
XLogP5.25
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
CID 175949801
2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 164880581
2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 164880706
(Z)-N-(4-benzhydrylpiperazin-1-yl)-1-(3-nitrophenyl)methanimine
CID 5342991
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
6-(1-benzhydrylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 164880569
2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole
CID 164880699
2-benzhydryl-5-nitrobenzotriazole
CID 15644416
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine (CID 164880624) is 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine is O=[N+]([O-])c1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2.
What is the InChIKey of 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PHZOPVXZHFMHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c32-31(33)27-12-11-22-13-17-29(18-14-25(22)21-27)26-15-19-30(20-16-26)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,26,28H,13-20H2.
What are the key properties of 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 441.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 164880624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).