3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one

C23H25F2N3O2 — CID 166508322

IUPAC3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
SMILESO=C1NC2CCCCC2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C23H25F2N3O2/c24-15-5-7-21-18(9-15)19-10-16(25)6-8-22(19)28(21)13-17(29)12-27-11-14-3-1-2-4-20(14)26-23(27)30/h5-10,14,17,20,29H,1-4,11-13H2,(H,26,30)
InChIKeyFUZZIJHYDGVWMQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.02
Rot. Bonds4

About 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one

3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one (PubChem CID 166508322) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one.

Molecular Properties

Compound Name3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
PubChem CID166508322
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
SMILESO=C1NC2CCCCC2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C23H25F2N3O2/c24-15-5-7-21-18(9-15)19-10-16(25)6-8-22(19)28(21)13-17(29)12-27-11-14-3-1-2-4-20(14)26-23(27)30/h5-10,14,17,20,29H,1-4,11-13H2,(H,26,30)
InChIKeyFUZZIJHYDGVWMQ-UHFFFAOYSA-N
XLogP4.02
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 118415662
1-cyclohexyl-3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,3-diazinan-2-one
CID 118415390
(3S)-1-[(2R)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-3-methylpyrrolidin-2-one
CID 118415383
(5R)-1-[(2S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-5-methylpyrrolidin-2-one
CID 118415369
1-(3,6-difluorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol
CID 142425581
1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol
CID 135284887
1-(3,6-difluorocarbazol-9-yl)-3-(1,2,6-thiadiazinan-2-yl)propan-2-ol
CID 135284908
1-(2,6-difluorocarbazol-9-yl)-3-(1,1-dioxothiazinan-2-yl)propan-2-ol
CID 72544447
1-(3,6-difluorocarbazol-9-yl)-3-[methyl(methylsulfanyl)amino]propan-2-ol
CID 135295529
2-[1-(2,3-dihydroxypropyl)-6-fluoro-4-oxoquinolin-2-yl]acetic acid
CID 82251461
1-(2,3-dihydroxypropyl)-6-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82249185
3-(2-hydroxyethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d]pyrimidin-2-one
CID 105441140

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The IUPAC name of 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one (CID 166508322) is 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one.
What is the SMILES notation for 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The canonical SMILES for 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one is O=C1NC2CCCCC2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The InChIKey is FUZZIJHYDGVWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c24-15-5-7-21-18(9-15)19-10-16(25)6-8-22(19)28(21)13-17(29)12-27-11-14-3-1-2-4-20(14)26-23(27)30/h5-10,14,17,20,29H,1-4,11-13H2,(H,26,30).
What are the key properties of 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one has a molecular weight of 413.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one is sourced from PubChem (CID 166508322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).