(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C14H14N2O2 — CID 71022235

IUPAC(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC#C[C@H]1CN(C(C)=O)c2ccccc2NC1=O
InChIInChI=1S/C14H14N2O2/c1-3-6-11-9-16(10(2)17)13-8-5-4-7-12(13)15-14(11)18/h4-5,7-8,11H,9H2,1-2H3,(H,15,18)/t11-/m0/s1
InChIKeyFIHAPSDJWOCABQ-NSHDSACASA-N
MW242.28 g/mol
LogP1.63
Rot. Bonds

About (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 71022235) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID71022235
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC#C[C@H]1CN(C(C)=O)c2ccccc2NC1=O
InChIInChI=1S/C14H14N2O2/c1-3-6-11-9-16(10(2)17)13-8-5-4-7-12(13)15-14(11)18/h4-5,7-8,11H,9H2,1-2H3,(H,15,18)/t11-/m0/s1
InChIKeyFIHAPSDJWOCABQ-NSHDSACASA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 71022235) is (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC#C[C@H]1CN(C(C)=O)c2ccccc2NC1=O.
What is the InChIKey of (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is FIHAPSDJWOCABQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-6-11-9-16(10(2)17)13-8-5-4-7-12(13)15-14(11)18/h4-5,7-8,11H,9H2,1-2H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 242.28 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 71022235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).