3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline

C20H24N2 — CID 70625700

IUPAC3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline
SMILESCN1CCC2Cc3ccccc3C(c3ccccc3)N2CC1
InChIInChI=1S/C20H24N2/c1-21-12-11-18-15-17-9-5-6-10-19(17)20(22(18)14-13-21)16-7-3-2-4-8-16/h2-10,18,20H,11-15H2,1H3
InChIKeyPOONOVCDTRGUHP-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.34
Rot. Bonds1

About 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline

3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline (PubChem CID 70625700) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline.

Molecular Properties

Compound Name3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline
PubChem CID70625700
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline
SMILESCN1CCC2Cc3ccccc3C(c3ccccc3)N2CC1
InChIInChI=1S/C20H24N2/c1-21-12-11-18-15-17-9-5-6-10-19(17)20(22(18)14-13-21)16-7-3-2-4-8-16/h2-10,18,20H,11-15H2,1H3
InChIKeyPOONOVCDTRGUHP-UHFFFAOYSA-N
XLogP3.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline?
The IUPAC name of 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline (CID 70625700) is 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline.
What is the SMILES notation for 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline?
The canonical SMILES for 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline is CN1CCC2Cc3ccccc3C(c3ccccc3)N2CC1.
What is the InChIKey of 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline?
The InChIKey is POONOVCDTRGUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2/c1-21-12-11-18-15-17-9-5-6-10-19(17)20(22(18)14-13-21)16-7-3-2-4-8-16/h2-10,18,20H,11-15H2,1H3.
What are the key properties of 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline?
3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline has a molecular weight of 292.43 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-phenyl-2,4,5,7,12,12a-hexahydro-1H-[1,4]diazepino[1,7-b]isoquinoline is sourced from PubChem (CID 70625700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).