5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine

C20H20N4O3 — CID 139237695

IUPAC5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCC1=C2CCCC2=NNC(Nc2ccc([N+](=O)[O-])cc2)(c2ccccc2)O1
InChIInChI=1S/C20H20N4O3/c1-14-18-8-5-9-19(18)22-23-20(27-14,15-6-3-2-4-7-15)21-16-10-12-17(13-11-16)24(25)26/h2-4,6-7,10-13,21,23H,5,8-9H2,1H3
InChIKeyHBJDRTVXHNHNTH-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.25
Rot. Bonds4

About 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine

5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (PubChem CID 139237695) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.

Molecular Properties

Compound Name5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
PubChem CID139237695
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCC1=C2CCCC2=NNC(Nc2ccc([N+](=O)[O-])cc2)(c2ccccc2)O1
InChIInChI=1S/C20H20N4O3/c1-14-18-8-5-9-19(18)22-23-20(27-14,15-6-3-2-4-7-15)21-16-10-12-17(13-11-16)24(25)26/h2-4,6-7,10-13,21,23H,5,8-9H2,1H3
InChIKeyHBJDRTVXHNHNTH-UHFFFAOYSA-N
XLogP4.25
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The IUPAC name of 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (CID 139237695) is 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.
What is the SMILES notation for 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The canonical SMILES for 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is CC1=C2CCCC2=NNC(Nc2ccc([N+](=O)[O-])cc2)(c2ccccc2)O1.
What is the InChIKey of 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The InChIKey is HBJDRTVXHNHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-18-8-5-9-19(18)22-23-20(27-14,15-6-3-2-4-7-15)21-16-10-12-17(13-11-16)24(25)26/h2-4,6-7,10-13,21,23H,5,8-9H2,1H3.
What are the key properties of 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine has a molecular weight of 364.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is sourced from PubChem (CID 139237695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).