9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C18H17ClF2N2 — CID 22720698

IUPAC9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1cc(Cl)cc(F)c1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C18H17ClF2N2/c19-13-9-15(20)18(16(21)10-13)11-1-2-17-12(7-11)8-14-3-4-22-5-6-23(14)17/h1-2,7,9-10,14,22H,3-6,8H2
InChIKeyCHLNDXLSKKMFHY-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.01
Rot. Bonds1

About 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720698) has the molecular formula C18H17ClF2N2 and a molecular weight of 334.80 g/mol. Its IUPAC name is 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720698
Molecular FormulaC18H17ClF2N2
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1cc(Cl)cc(F)c1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C18H17ClF2N2/c19-13-9-15(20)18(16(21)10-13)11-1-2-17-12(7-11)8-14-3-4-22-5-6-23(14)17/h1-2,7,9-10,14,22H,3-6,8H2
InChIKeyCHLNDXLSKKMFHY-UHFFFAOYSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720698) is 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Fc1cc(Cl)cc(F)c1-c1ccc2c(c1)CC1CCNCCN21.
What is the InChIKey of 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is CHLNDXLSKKMFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2/c19-13-9-15(20)18(16(21)10-13)11-1-2-17-12(7-11)8-14-3-4-22-5-6-23(14)17/h1-2,7,9-10,14,22H,3-6,8H2.
What are the key properties of 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 334.80 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).