1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride

C28H36ClF2N3O — CID 22820807

IUPAC1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride
SMILESCl.O=C1CCCCN1CCCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C28H35F2N3O.ClH/c29-21-8-11-23(12-9-21)33-26-13-10-22(30)19-24(26)25-20-31(18-14-27(25)33)15-4-1-2-5-16-32-17-6-3-7-28(32)34;/h8-13,19,25,27H,1-7,14-18,20H2;1H/t25-,27+;/m0./s1
InChIKeyLKMRKKZAMXJWOW-JDAAGFJYSA-N
MW504.07 g/mol
LogP6.27
Rot. Bonds8

About 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride

1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride (PubChem CID 22820807) has the molecular formula C28H36ClF2N3O and a molecular weight of 504.07 g/mol. Its IUPAC name is 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride
PubChem CID22820807
Molecular FormulaC28H36ClF2N3O
Molecular Weight504.07 g/mol
Exact Mass503.25
IUPAC Name1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride
SMILESCl.O=C1CCCCN1CCCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C28H35F2N3O.ClH/c29-21-8-11-23(12-9-21)33-26-13-10-22(30)19-24(26)25-20-31(18-14-27(25)33)15-4-1-2-5-16-32-17-6-3-7-28(32)34;/h8-13,19,25,27H,1-7,14-18,20H2;1H/t25-,27+;/m0./s1
InChIKeyLKMRKKZAMXJWOW-JDAAGFJYSA-N
XLogP6.27
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride?
The IUPAC name of 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride (CID 22820807) is 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride.
What is the SMILES notation for 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride?
The canonical SMILES for 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride is Cl.O=C1CCCCN1CCCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride?
The InChIKey is LKMRKKZAMXJWOW-JDAAGFJYSA-N. The full InChI is InChI=1S/C28H35F2N3O.ClH/c29-21-8-11-23(12-9-21)33-26-13-10-22(30)19-24(26)25-20-31(18-14-27(25)33)15-4-1-2-5-16-32-17-6-3-7-28(32)34;/h8-13,19,25,27H,1-7,14-18,20H2;1H/t25-,27+;/m0./s1.
What are the key properties of 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride?
1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride has a molecular weight of 504.07 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride is sourced from PubChem (CID 22820807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).