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

C20H20ClN3O — CID 139237694

IUPACN-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCC1=C2CCCC2=NNC(Nc2ccc(Cl)cc2)(c2ccccc2)O1
InChIInChI=1S/C20H20ClN3O/c1-14-18-8-5-9-19(18)23-24-20(25-14,15-6-3-2-4-7-15)22-17-12-10-16(21)11-13-17/h2-4,6-7,10-13,22,24H,5,8-9H2,1H3
InChIKeyZYARXWQWLGGLPV-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.00
Rot. Bonds3

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

N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (PubChem CID 139237694) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
PubChem CID139237694
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC NameN-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCC1=C2CCCC2=NNC(Nc2ccc(Cl)cc2)(c2ccccc2)O1
InChIInChI=1S/C20H20ClN3O/c1-14-18-8-5-9-19(18)23-24-20(25-14,15-6-3-2-4-7-15)22-17-12-10-16(21)11-13-17/h2-4,6-7,10-13,22,24H,5,8-9H2,1H3
InChIKeyZYARXWQWLGGLPV-UHFFFAOYSA-N
XLogP5.00
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The IUPAC name of N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (CID 139237694) is N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is CC1=C2CCCC2=NNC(Nc2ccc(Cl)cc2)(c2ccccc2)O1.
What is the InChIKey of N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The InChIKey is ZYARXWQWLGGLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-14-18-8-5-9-19(18)23-24-20(25-14,15-6-3-2-4-7-15)22-17-12-10-16(21)11-13-17/h2-4,6-7,10-13,22,24H,5,8-9H2,1H3.
What are the key properties of N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine has a molecular weight of 353.85 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is sourced from PubChem (CID 139237694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).