(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

C25H27FN2O — CID 57233453

IUPAC(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
SMILESC=CCN1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4cccc(F)c4c3CC2C1
InChIInChI=1S/C25H27FN2O/c1-3-11-28-12-10-25(17-6-4-7-19(13-17)29-2)15-23-20(14-18(25)16-28)24-21(26)8-5-9-22(24)27-23/h3-9,13,18,27H,1,10-12,14-16H2,2H3/t18?,25-/m1/s1
InChIKeyYNOZHJLKQNBVTJ-IXXGTQFESA-N
MW390.50 g/mol
LogP4.86
Rot. Bonds4

About (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (PubChem CID 57233453) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.

Molecular Properties

Compound Name(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
PubChem CID57233453
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
SMILESC=CCN1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4cccc(F)c4c3CC2C1
InChIInChI=1S/C25H27FN2O/c1-3-11-28-12-10-25(17-6-4-7-19(13-17)29-2)15-23-20(14-18(25)16-28)24-21(26)8-5-9-22(24)27-23/h3-9,13,18,27H,1,10-12,14-16H2,2H3/t18?,25-/m1/s1
InChIKeyYNOZHJLKQNBVTJ-IXXGTQFESA-N
XLogP4.86
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57217591
2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 19435260
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975
1-[4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 19435731
(4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846999
1-[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57280373
[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57068387
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 56984012
(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692438
9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435695

Frequently Asked Questions

What is the IUPAC name of (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
The IUPAC name of (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (CID 57233453) is (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.
What is the SMILES notation for (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
The canonical SMILES for (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is C=CCN1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4cccc(F)c4c3CC2C1.
What is the InChIKey of (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
The InChIKey is YNOZHJLKQNBVTJ-IXXGTQFESA-N. The full InChI is InChI=1S/C25H27FN2O/c1-3-11-28-12-10-25(17-6-4-7-19(13-17)29-2)15-23-20(14-18(25)16-28)24-21(26)8-5-9-22(24)27-23/h3-9,13,18,27H,1,10-12,14-16H2,2H3/t18?,25-/m1/s1.
What are the key properties of (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole has a molecular weight of 390.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is sourced from PubChem (CID 57233453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).