(5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

C18H18F2N2 — CID 91065099

IUPAC(5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFc1cccc(F)c1-c1cccc2c1[C@H]1CCNCC[C@@H]1N2
InChIInChI=1S/C18H18F2N2/c19-13-4-2-5-14(20)18(13)12-3-1-6-16-17(12)11-7-9-21-10-8-15(11)22-16/h1-6,11,15,21-22H,7-10H2/t11-,15-/m0/s1
InChIKeyPQDYKDVADZDRPD-NHYWBVRUSA-N
MW300.35 g/mol
LogP3.89
Rot. Bonds1

About (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

(5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 91065099) has the molecular formula C18H18F2N2 and a molecular weight of 300.35 g/mol. Its IUPAC name is (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID91065099
Molecular FormulaC18H18F2N2
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFc1cccc(F)c1-c1cccc2c1[C@H]1CCNCC[C@@H]1N2
InChIInChI=1S/C18H18F2N2/c19-13-4-2-5-14(20)18(13)12-3-1-6-16-17(12)11-7-9-21-10-8-15(11)22-16/h1-6,11,15,21-22H,7-10H2/t11-,15-/m0/s1
InChIKeyPQDYKDVADZDRPD-NHYWBVRUSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 91065099) is (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is Fc1cccc(F)c1-c1cccc2c1[C@H]1CCNCC[C@@H]1N2.
What is the InChIKey of (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is PQDYKDVADZDRPD-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H18F2N2/c19-13-4-2-5-14(20)18(13)12-3-1-6-16-17(12)11-7-9-21-10-8-15(11)22-16/h1-6,11,15,21-22H,7-10H2/t11-,15-/m0/s1.
What are the key properties of (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 300.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-10-(2,6-difluorophenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 91065099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).