(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

C18H19FN2 — CID 90669760

IUPAC(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESFc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)CC[C@@H]1N2
InChIInChI=1S/C18H19FN2/c19-14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13/h1-7,10,16,18,20H,8-9,11-12H2/t16-,18+/m1/s1
InChIKeySYWCVKBJTDJGIP-AEFFLSMTSA-N
MW282.36 g/mol
LogP3.61
Rot. Bonds2

About (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (PubChem CID 90669760) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
PubChem CID90669760
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESFc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)CC[C@@H]1N2
InChIInChI=1S/C18H19FN2/c19-14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13/h1-7,10,16,18,20H,8-9,11-12H2/t16-,18+/m1/s1
InChIKeySYWCVKBJTDJGIP-AEFFLSMTSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole with MolForge

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Related Compounds

2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
CID 146675580
8-fluoro-2-(3-pyridin-3-ylpropyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride
CID 70394923
(4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 22820810
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
CID 160622643
(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 100984538
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
(3R)-1-benzyl-4-(3,6-difluorocarbazol-9-yl)piperidin-3-ol
CID 118595150
(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
CID 67167210

Frequently Asked Questions

What is the IUPAC name of (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (CID 90669760) is (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is Fc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)CC[C@@H]1N2.
What is the InChIKey of (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is SYWCVKBJTDJGIP-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H19FN2/c19-14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13/h1-7,10,16,18,20H,8-9,11-12H2/t16-,18+/m1/s1.
What are the key properties of (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 282.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 90669760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).