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

C19H17ClF2N2O — CID 22720695

IUPAC7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)Oc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H17ClF2N2O/c20-17-11-14(25-19(21)22)4-5-15(17)16-3-1-2-12-10-13-6-7-23-8-9-24(13)18(12)16/h1-5,10-11,19,23H,6-9H2
InChIKeyNPZTYSVJFCJTNH-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.71
Rot. Bonds3

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

7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720695) has the molecular formula C19H17ClF2N2O and a molecular weight of 362.81 g/mol. Its IUPAC name is 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720695
Molecular FormulaC19H17ClF2N2O
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)Oc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H17ClF2N2O/c20-17-11-14(25-19(21)22)4-5-15(17)16-3-1-2-12-10-13-6-7-23-8-9-24(13)18(12)16/h1-5,10-11,19,23H,6-9H2
InChIKeyNPZTYSVJFCJTNH-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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720695) is 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)Oc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1.
What is the InChIKey of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is NPZTYSVJFCJTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O/c20-17-11-14(25-19(21)22)4-5-15(17)16-3-1-2-12-10-13-6-7-23-8-9-24(13)18(12)16/h1-5,10-11,19,23H,6-9H2.
What are the key properties of 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[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 7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).