(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one

C12H18F2N4O — CID 155480225

IUPAC(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)[C@@H](N)CCN2C1=CC([C@@H]1CC1(F)F)N2C
InChIInChI=1S/C12H18F2N4O/c1-16-10-5-9(7-6-12(7,13)14)17(2)18(10)4-3-8(15)11(16)19/h5,7-9H,3-4,6,15H2,1-2H3/t7-,8-,9?/m0/s1
InChIKeyOOZGWCSVQNMTPK-JVIMKECRSA-N
MW272.30 g/mol
LogP0.20
Rot. Bonds1

About (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one

(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one (PubChem CID 155480225) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one.

Molecular Properties

Compound Name(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
PubChem CID155480225
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)[C@@H](N)CCN2C1=CC([C@@H]1CC1(F)F)N2C
InChIInChI=1S/C12H18F2N4O/c1-16-10-5-9(7-6-12(7,13)14)17(2)18(10)4-3-8(15)11(16)19/h5,7-9H,3-4,6,15H2,1-2H3/t7-,8-,9?/m0/s1
InChIKeyOOZGWCSVQNMTPK-JVIMKECRSA-N
XLogP0.20
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
The IUPAC name of (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one (CID 155480225) is (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one.
What is the SMILES notation for (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
The canonical SMILES for (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one is CN1C(=O)[C@@H](N)CCN2C1=CC([C@@H]1CC1(F)F)N2C.
What is the InChIKey of (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
The InChIKey is OOZGWCSVQNMTPK-JVIMKECRSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-16-10-5-9(7-6-12(7,13)14)17(2)18(10)4-3-8(15)11(16)19/h5,7-9H,3-4,6,15H2,1-2H3/t7-,8-,9?/m0/s1.
What are the key properties of (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one has a molecular weight of 272.30 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-1,4-dimethyl-2,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one is sourced from PubChem (CID 155480225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).