(6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C12H10F2N2O — CID 11770449

IUPAC(6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2cc(F)c(F)cc2N=C[C@@H]2CCCN12
InChIInChI=1S/C12H10F2N2O/c13-9-4-8-11(5-10(9)14)15-6-7-2-1-3-16(7)12(8)17/h4-7H,1-3H2/t7-/m0/s1
InChIKeyYELIYAYUZLPAKW-ZETCQYMHSA-N
MW236.22 g/mol
LogP2.29
Rot. Bonds

About (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11770449) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID11770449
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name(6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2cc(F)c(F)cc2N=C[C@@H]2CCCN12
InChIInChI=1S/C12H10F2N2O/c13-9-4-8-11(5-10(9)14)15-6-7-2-1-3-16(7)12(8)17/h4-7H,1-3H2/t7-/m0/s1
InChIKeyYELIYAYUZLPAKW-ZETCQYMHSA-N
XLogP2.29
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 21034366
2-methoxy-3-propan-2-yloxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 118151487
(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 130415308
(6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345581
(7S)-14-methyl-15-[2-(4-methylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 161204077
2,3,4-trimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 22046725
(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
CID 159435528
(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58651124
(7S)-15-methyl-14-[5-(4-methylpiperazin-1-yl)pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159036589
(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10097006
(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 163867078

Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11770449) is (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is O=C1c2cc(F)c(F)cc2N=C[C@@H]2CCCN12.
What is the InChIKey of (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is YELIYAYUZLPAKW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10F2N2O/c13-9-4-8-11(5-10(9)14)15-6-7-2-1-3-16(7)12(8)17/h4-7H,1-3H2/t7-/m0/s1.
What are the key properties of (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 236.22 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-difluoro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11770449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).