(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H18N4O2S — CID 25484630

IUPAC(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nncc2ccccc12
InChIInChI=1S/C20H18N4O2S/c1-13-10-18(25)22-16-8-4-5-9-17(16)24(13)19(26)12-27-20-15-7-3-2-6-14(15)11-21-23-20/h2-9,11,13H,10,12H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyISTOMOGZRKJOIB-CYBMUJFWSA-N
MW378.46 g/mol
LogP3.49
Rot. Bonds3

About (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 25484630) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID25484630
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nncc2ccccc12
InChIInChI=1S/C20H18N4O2S/c1-13-10-18(25)22-16-8-4-5-9-17(16)24(13)19(26)12-27-20-15-7-3-2-6-14(15)11-21-23-20/h2-9,11,13H,10,12H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyISTOMOGZRKJOIB-CYBMUJFWSA-N
XLogP3.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805313
(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41131552
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
(4R)-5-[2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9268504
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
(4S)-5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560949
(4S)-4-methyl-5-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7808884
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
(4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533440
(4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40917424
(4S)-5-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8724313

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 25484630) is (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nncc2ccccc12.
What is the InChIKey of (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ISTOMOGZRKJOIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13-10-18(25)22-16-8-4-5-9-17(16)24(13)19(26)12-27-20-15-7-3-2-6-14(15)11-21-23-20/h2-9,11,13H,10,12H2,1H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 378.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 25484630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).