9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C19H17ClF2N2O — CID 22720294

IUPAC9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)Oc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(Cl)c1
InChIInChI=1S/C19H17ClF2N2O/c20-17-11-15(25-19(21)22)2-3-16(17)12-1-4-18-13(9-12)10-14-5-6-23-7-8-24(14)18/h1-4,9-11,19,23H,5-8H2
InChIKeyZEMHMNPPHKQYCF-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.71
Rot. Bonds3

About 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720294) has the molecular formula C19H17ClF2N2O and a molecular weight of 362.81 g/mol. Its IUPAC name is 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720294
Molecular FormulaC19H17ClF2N2O
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)Oc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(Cl)c1
InChIInChI=1S/C19H17ClF2N2O/c20-17-11-15(25-19(21)22)2-3-16(17)12-1-4-18-13(9-12)10-14-5-6-23-7-8-24(14)18/h1-4,9-11,19,23H,5-8H2
InChIKeyZEMHMNPPHKQYCF-UHFFFAOYSA-N
XLogP4.71
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720294) is 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)Oc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(Cl)c1.
What is the InChIKey of 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is ZEMHMNPPHKQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O/c20-17-11-15(25-19(21)22)2-3-16(17)12-1-4-18-13(9-12)10-14-5-6-23-7-8-24(14)18/h1-4,9-11,19,23H,5-8H2.
What are the key properties of 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 362.81 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).