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

C17H24N4O — CID 121277877

IUPAC(4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(C)C/N=C/C(=C\N)c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C17H24N4O/c1-11(2)9-19-10-13(8-18)14-5-4-6-15-17(14)20-12(3)7-16(22)21-15/h4-6,8,10-12,20H,7,9,18H2,1-3H3,(H,21,22)/b13-8+,19-10+/t12-/m1/s1
InChIKeyHWAHJPHJBZKBCP-ZDPUBAALSA-N
MW300.41 g/mol
LogP2.86
Rot. Bonds4

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

(4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277877) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277877
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(C)C/N=C/C(=C\N)c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C17H24N4O/c1-11(2)9-19-10-13(8-18)14-5-4-6-15-17(14)20-12(3)7-16(22)21-15/h4-6,8,10-12,20H,7,9,18H2,1-3H3,(H,21,22)/b13-8+,19-10+/t12-/m1/s1
InChIKeyHWAHJPHJBZKBCP-ZDPUBAALSA-N
XLogP2.86
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277877) is (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC(C)C/N=C/C(=C\N)c1cccc2c1N[C@H](C)CC(=O)N2.
What is the InChIKey of (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is HWAHJPHJBZKBCP-ZDPUBAALSA-N. The full InChI is InChI=1S/C17H24N4O/c1-11(2)9-19-10-13(8-18)14-5-4-6-15-17(14)20-12(3)7-16(22)21-15/h4-6,8,10-12,20H,7,9,18H2,1-3H3,(H,21,22)/b13-8+,19-10+/t12-/m1/s1.
What are the key properties of (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 300.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(Z)-1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).