(3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

C12H13FN2O — CID 139091589

IUPAC(3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESC[C@@]12CCC(=O)N1Cc1c(F)cccc1N2
InChIInChI=1S/C12H13FN2O/c1-12-6-5-11(16)15(12)7-8-9(13)3-2-4-10(8)14-12/h2-4,14H,5-7H2,1H3/t12-/m0/s1
InChIKeyXBZZTSQGKYYDCR-LBPRGKRZSA-N
MW220.25 g/mol
LogP2.09
Rot. Bonds

About (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

(3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (PubChem CID 139091589) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
PubChem CID139091589
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESC[C@@]12CCC(=O)N1Cc1c(F)cccc1N2
InChIInChI=1S/C12H13FN2O/c1-12-6-5-11(16)15(12)7-8-9(13)3-2-4-10(8)14-12/h2-4,14H,5-7H2,1H3/t12-/m0/s1
InChIKeyXBZZTSQGKYYDCR-LBPRGKRZSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2,2-dimethyl-1,3-dihydroindole
CID 84717067
2-ethyl-4-fluoro-2-methyl-1,3-dihydroindole
CID 84718198
methyl 2-ethyl-5-fluoro-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193410
6-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 130526508
5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 22413807
4,5-difluoro-4-methyl-2,3-dihydro-1H-quinoline
CID 84718702
7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
CID 3159946
(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129390859
5-(2-fluorophenyl)-5-methylpyrrolidin-2-one
CID 105446893
3-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 142578234
5-chloro-4-(8-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-1H-pyridazin-6-one
CID 166303831
(8aS)-8a-methyl-1,2,3,4,7,8-hexahydropyrrolo[1,2-a]pyrimidin-6-one
CID 7247996

Frequently Asked Questions

What is the IUPAC name of (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (CID 139091589) is (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is C[C@@]12CCC(=O)N1Cc1c(F)cccc1N2.
What is the InChIKey of (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The InChIKey is XBZZTSQGKYYDCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-12-6-5-11(16)15(12)7-8-9(13)3-2-4-10(8)14-12/h2-4,14H,5-7H2,1H3/t12-/m0/s1.
What are the key properties of (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
(3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one has a molecular weight of 220.25 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 139091589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).