(2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C21H23FN4O — CID 121278325

IUPAC(2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILES[H]/N=C(/c1cc(-c2ccc(F)c3c2N[C@H](C)CC(=O)N3)ccc1NC)C1CC1
InChIInChI=1S/C21H23FN4O/c1-11-9-18(27)26-21-16(22)7-6-14(20(21)25-11)13-5-8-17(24-2)15(10-13)19(23)12-3-4-12/h5-8,10-12,23-25H,3-4,9H2,1-2H3,(H,26,27)/b23-19+/t11-/m1/s1
InChIKeyXVNAECYVLQPWDR-HPDHTOJLSA-N
MW366.44 g/mol
LogP4.45
Rot. Bonds4

About (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 121278325) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID121278325
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name(2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILES[H]/N=C(/c1cc(-c2ccc(F)c3c2N[C@H](C)CC(=O)N3)ccc1NC)C1CC1
InChIInChI=1S/C21H23FN4O/c1-11-9-18(27)26-21-16(22)7-6-14(20(21)25-11)13-5-8-17(24-2)15(10-13)19(23)12-3-4-12/h5-8,10-12,23-25H,3-4,9H2,1-2H3,(H,26,27)/b23-19+/t11-/m1/s1
InChIKeyXVNAECYVLQPWDR-HPDHTOJLSA-N
XLogP4.45
TPSA77.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-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 (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 121278325) is (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is [H]/N=C(/c1cc(-c2ccc(F)c3c2N[C@H](C)CC(=O)N3)ccc1NC)C1CC1.
What is the InChIKey of (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is XVNAECYVLQPWDR-HPDHTOJLSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-11-9-18(27)26-21-16(22)7-6-14(20(21)25-11)13-5-8-17(24-2)15(10-13)19(23)12-3-4-12/h5-8,10-12,23-25H,3-4,9H2,1-2H3,(H,26,27)/b23-19+/t11-/m1/s1.
What are the key properties of (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 366.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-[3-(cyclopropanecarboximidoyl)-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 121278325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).