(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C15H12IN3O — CID 129388993

IUPAC(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESN[C@H]1N=C(c2ccccc2)c2cc(I)ccc2NC1=O
InChIInChI=1S/C15H12IN3O/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(17)15(20)18-12/h1-8,14H,17H2,(H,18,20)/t14-/m0/s1
InChIKeyIYPMLDFFYVEIHF-AWEZNQCLSA-N
MW377.19 g/mol
LogP2.37
Rot. Bonds1

About (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 129388993) has the molecular formula C15H12IN3O and a molecular weight of 377.19 g/mol. Its IUPAC name is (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID129388993
Molecular FormulaC15H12IN3O
Molecular Weight377.19 g/mol
Exact Mass377.00
IUPAC Name(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESN[C@H]1N=C(c2ccccc2)c2cc(I)ccc2NC1=O
InChIInChI=1S/C15H12IN3O/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(17)15(20)18-12/h1-8,14H,17H2,(H,18,20)/t14-/m0/s1
InChIKeyIYPMLDFFYVEIHF-AWEZNQCLSA-N
XLogP2.37
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 129388993) is (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is N[C@H]1N=C(c2ccccc2)c2cc(I)ccc2NC1=O.
What is the InChIKey of (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is IYPMLDFFYVEIHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12IN3O/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(17)15(20)18-12/h1-8,14H,17H2,(H,18,20)/t14-/m0/s1.
What are the key properties of (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 377.19 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 129388993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).