(2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C22H25FN6O — CID 121278328

IUPAC(2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILES[H]/N=C/C(/C=N/C)=C(/N)c1cc(-c2ccc(F)c3c2N[C@H](C)CC(=O)N3)ccc1NC
InChIInChI=1S/C22H25FN6O/c1-12-8-19(30)29-22-17(23)6-5-15(21(22)28-12)13-4-7-18(27-3)16(9-13)20(25)14(10-24)11-26-2/h4-7,9-12,24,27-28H,8,25H2,1-3H3,(H,29,30)/b20-14-,24-10+,26-11+/t12-/m1/s1
InChIKeyLHIPIJFMUFNQJB-ZNIMMLPUSA-N
MW408.48 g/mol
LogP3.70
Rot. Bonds5

About (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 121278328) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID121278328
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name(2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILES[H]/N=C/C(/C=N/C)=C(/N)c1cc(-c2ccc(F)c3c2N[C@H](C)CC(=O)N3)ccc1NC
InChIInChI=1S/C22H25FN6O/c1-12-8-19(30)29-22-17(23)6-5-15(21(22)28-12)13-4-7-18(27-3)16(9-13)20(25)14(10-24)11-26-2/h4-7,9-12,24,27-28H,8,25H2,1-3H3,(H,29,30)/b20-14-,24-10+,26-11+/t12-/m1/s1
InChIKeyLHIPIJFMUFNQJB-ZNIMMLPUSA-N
XLogP3.70
TPSA115.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 121278328) is (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-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-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is [H]/N=C/C(/C=N/C)=C(/N)c1cc(-c2ccc(F)c3c2N[C@H](C)CC(=O)N3)ccc1NC.
What is the InChIKey of (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is LHIPIJFMUFNQJB-ZNIMMLPUSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-12-8-19(30)29-22-17(23)6-5-15(21(22)28-12)13-4-7-18(27-3)16(9-13)20(25)14(10-24)11-26-2/h4-7,9-12,24,27-28H,8,25H2,1-3H3,(H,29,30)/b20-14-,24-10+,26-11+/t12-/m1/s1.
What are the key properties of (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 408.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-[3-[(Z)-1-amino-2-methanimidoyl-3-methyliminoprop-1-enyl]-4-(methylamino)phenyl]-6-fluoro-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 121278328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).