(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

C17H16N4O3 — CID 97212972

IUPAC(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2C(=O)N2CCc3cncnc3C2)NC1=O
InChIInChI=1S/C17H16N4O3/c1-10-16(22)20-13-4-2-3-12(15(13)24-10)17(23)21-6-5-11-7-18-9-19-14(11)8-21/h2-4,7,9-10H,5-6,8H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyFMPXWCHNDKYQFL-JTQLQIEISA-N
MW324.34 g/mol
LogP1.39
Rot. Bonds1

About (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 97212972) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID97212972
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2C(=O)N2CCc3cncnc3C2)NC1=O
InChIInChI=1S/C17H16N4O3/c1-10-16(22)20-13-4-2-3-12(15(13)24-10)17(23)21-6-5-11-7-18-9-19-14(11)8-21/h2-4,7,9-10H,5-6,8H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyFMPXWCHNDKYQFL-JTQLQIEISA-N
XLogP1.39
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119487285
8-(2,2-dimethylazetidine-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 71874564
8-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110701892
(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 129470978
(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid
CID 125133068
2-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701832
N-(2,3-dihydroindol-1-ylmethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 130215109
2-methyl-3-oxo-N-pyridin-4-yl-4H-1,4-benzoxazine-8-carboxamide
CID 126805171
8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 120738417
2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120879583
2-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701815
5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822578

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 97212972) is (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2c(cccc2C(=O)N2CCc3cncnc3C2)NC1=O.
What is the InChIKey of (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FMPXWCHNDKYQFL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-16(22)20-13-4-2-3-12(15(13)24-10)17(23)21-6-5-11-7-18-9-19-14(11)8-21/h2-4,7,9-10H,5-6,8H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 324.34 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 97212972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).