(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C17H16ClF2N — CID 58468013

IUPAC(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESC[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](Cl)c2cccnc21
InChIInChI=1S/C17H16ClF2N/c1-10-7-8-11(12-4-2-6-14(19)16(12)20)15(18)13-5-3-9-21-17(10)13/h2-6,9-11,15H,7-8H2,1H3/t10-,11+,15-/m1/s1
InChIKeyLGABAOHQECANHB-JRPNMDOOSA-N
MW307.77 g/mol
LogP5.32
Rot. Bonds1

About (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 58468013) has the molecular formula C17H16ClF2N and a molecular weight of 307.77 g/mol. Its IUPAC name is (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID58468013
Molecular FormulaC17H16ClF2N
Molecular Weight307.77 g/mol
Exact Mass307.09
IUPAC Name(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESC[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](Cl)c2cccnc21
InChIInChI=1S/C17H16ClF2N/c1-10-7-8-11(12-4-2-6-14(19)16(12)20)15(18)13-5-3-9-21-17(10)13/h2-6,9-11,15H,7-8H2,1H3/t10-,11+,15-/m1/s1
InChIKeyLGABAOHQECANHB-JRPNMDOOSA-N
XLogP5.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.77
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
CID 67115827
[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
CID 67115825
[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid
CID 67115949
tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 67115872
tert-butyl-[(5S,6R,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 67116301
3-(2,3-difluorophenyl)-2-methylcyclopentan-1-ol
CID 64908800
(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine
CID 90122589
(5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine
CID 67115863
8-methyl-5-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroquinoline
CID 145383942
tert-butyl N-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
CID 58467988
6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 66810915
3-(2,3-difluorophenyl)-2-methylpyrrolidine
CID 63667430

Frequently Asked Questions

What is the IUPAC name of (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 58468013) is (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is C[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](Cl)c2cccnc21.
What is the InChIKey of (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is LGABAOHQECANHB-JRPNMDOOSA-N. The full InChI is InChI=1S/C17H16ClF2N/c1-10-7-8-11(12-4-2-6-14(19)16(12)20)15(18)13-5-3-9-21-17(10)13/h2-6,9-11,15H,7-8H2,1H3/t10-,11+,15-/m1/s1.
What are the key properties of (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 307.77 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 58468013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).