7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile

C16H17N5O2 — CID 71733255

IUPAC7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile
SMILESN#CC1=C(N)N2CCCCNC2=C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C16H17N5O2/c17-10-12-13(11-6-2-1-3-7-11)14(21(22)23)16-19-8-4-5-9-20(16)15(12)18/h1-3,6-7,13,19H,4-5,8-9,18H2
InChIKeyVPPDEBVKJUDFNB-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.61
Rot. Bonds2

About 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile

7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile (PubChem CID 71733255) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile.

Molecular Properties

Compound Name7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile
PubChem CID71733255
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile
SMILESN#CC1=C(N)N2CCCCNC2=C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C16H17N5O2/c17-10-12-13(11-6-2-1-3-7-11)14(21(22)23)16-19-8-4-5-9-20(16)15(12)18/h1-3,6-7,13,19H,4-5,8-9,18H2
InChIKeyVPPDEBVKJUDFNB-UHFFFAOYSA-N
XLogP1.61
TPSA108.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile
CID 146001335
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 45278118
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
CID 56851655
16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 132850693
(8R)-6-amino-8-phenyl-2,3,4,8-tetrahydropyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 7165236
5-amino-7-phenyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 609128
8-acetyl-5-amino-7-phenyl-3,7-dihydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carbonitrile
CID 10493075
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 45278119
8-(2-methoxyphenyl)-9-nitro-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-6-one
CID 155294760
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid
CID 168641304
dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile?
The IUPAC name of 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile (CID 71733255) is 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile.
What is the SMILES notation for 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile?
The canonical SMILES for 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile is N#CC1=C(N)N2CCCCNC2=C([N+](=O)[O-])C1c1ccccc1.
What is the InChIKey of 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile?
The InChIKey is VPPDEBVKJUDFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-10-12-13(11-6-2-1-3-7-11)14(21(22)23)16-19-8-4-5-9-20(16)15(12)18/h1-3,6-7,13,19H,4-5,8-9,18H2.
What are the key properties of 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile?
7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile has a molecular weight of 311.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile is sourced from PubChem (CID 71733255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).