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

C21H23N3O2 — CID 139237693

IUPACN-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCOc1ccc(NC2(c3ccccc3)NN=C3CCCC3=C(C)O2)cc1
InChIInChI=1S/C21H23N3O2/c1-15-19-9-6-10-20(19)23-24-21(26-15,16-7-4-3-5-8-16)22-17-11-13-18(25-2)14-12-17/h3-5,7-8,11-14,22,24H,6,9-10H2,1-2H3
InChIKeyPCCJIPGMNUSNAZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.35
Rot. Bonds4

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

N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (PubChem CID 139237693) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
PubChem CID139237693
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCOc1ccc(NC2(c3ccccc3)NN=C3CCCC3=C(C)O2)cc1
InChIInChI=1S/C21H23N3O2/c1-15-19-9-6-10-20(19)23-24-21(26-15,16-7-4-3-5-8-16)22-17-11-13-18(25-2)14-12-17/h3-5,7-8,11-14,22,24H,6,9-10H2,1-2H3
InChIKeyPCCJIPGMNUSNAZ-UHFFFAOYSA-N
XLogP4.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (CID 139237693) is N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is COc1ccc(NC2(c3ccccc3)NN=C3CCCC3=C(C)O2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The InChIKey is PCCJIPGMNUSNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-19-9-6-10-20(19)23-24-21(26-15,16-7-4-3-5-8-16)22-17-11-13-18(25-2)14-12-17/h3-5,7-8,11-14,22,24H,6,9-10H2,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine has a molecular weight of 349.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is sourced from PubChem (CID 139237693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).