(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C20H22FN5O — CID 121278341

IUPAC(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=C\N)c1ccc(Nc2cccc3c2N[C@H](C)CC(=O)N3)c(F)c1
InChIInChI=1S/C20H22FN5O/c1-12-8-19(27)26-18-5-3-4-17(20(18)24-12)25-16-7-6-13(9-15(16)21)14(10-22)11-23-2/h3-7,9-12,24-25H,8,22H2,1-2H3,(H,26,27)/b14-10+,23-11+/t12-/m1/s1
InChIKeyIJCLZARJMPMAAX-SIYVDXRHSA-N
MW367.43 g/mol
LogP3.71
Rot. Bonds4

About (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278341) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278341
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=C\N)c1ccc(Nc2cccc3c2N[C@H](C)CC(=O)N3)c(F)c1
InChIInChI=1S/C20H22FN5O/c1-12-8-19(27)26-18-5-3-4-17(20(18)24-12)25-16-7-6-13(9-15(16)21)14(10-22)11-23-2/h3-7,9-12,24-25H,8,22H2,1-2H3,(H,26,27)/b14-10+,23-11+/t12-/m1/s1
InChIKeyIJCLZARJMPMAAX-SIYVDXRHSA-N
XLogP3.71
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278341) is (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C/N=C/C(=C\N)c1ccc(Nc2cccc3c2N[C@H](C)CC(=O)N3)c(F)c1.
What is the InChIKey of (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is IJCLZARJMPMAAX-SIYVDXRHSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-12-8-19(27)26-18-5-3-4-17(20(18)24-12)25-16-7-6-13(9-15(16)21)14(10-22)11-23-2/h3-7,9-12,24-25H,8,22H2,1-2H3,(H,26,27)/b14-10+,23-11+/t12-/m1/s1.
What are the key properties of (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 367.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).