(3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one

C9H11FN4O — CID 90351196

IUPAC(3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one
SMILESCN1C(=O)[C@@H](N)CNc2ncc(F)cc21
InChIInChI=1S/C9H11FN4O/c1-14-7-2-5(10)3-12-8(7)13-4-6(11)9(14)15/h2-3,6H,4,11H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyRGCKUPXRGXPJAS-LURJTMIESA-N
MW210.21 g/mol
LogP-0.06
Rot. Bonds

About (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one

(3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one (PubChem CID 90351196) has the molecular formula C9H11FN4O and a molecular weight of 210.21 g/mol. Its IUPAC name is (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one
PubChem CID90351196
Molecular FormulaC9H11FN4O
Molecular Weight210.21 g/mol
Exact Mass210.09
IUPAC Name(3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one
SMILESCN1C(=O)[C@@H](N)CNc2ncc(F)cc21
InChIInChI=1S/C9H11FN4O/c1-14-7-2-5(10)3-12-8(7)13-4-6(11)9(14)15/h2-3,6H,4,11H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyRGCKUPXRGXPJAS-LURJTMIESA-N
XLogP-0.06
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one?
The IUPAC name of (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one (CID 90351196) is (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one.
What is the SMILES notation for (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one?
The canonical SMILES for (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one is CN1C(=O)[C@@H](N)CNc2ncc(F)cc21.
What is the InChIKey of (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one?
The InChIKey is RGCKUPXRGXPJAS-LURJTMIESA-N. The full InChI is InChI=1S/C9H11FN4O/c1-14-7-2-5(10)3-12-8(7)13-4-6(11)9(14)15/h2-3,6H,4,11H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one?
(3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one has a molecular weight of 210.21 g/mol, XLogP of -0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-8-fluoro-1-methyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-one is sourced from PubChem (CID 90351196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).