(3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid

C13H12N2O3 — CID 139668343

IUPAC(3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)Cc2ccc3ncccc3c2ON1
InChIInChI=1S/C13H12N2O3/c1-13(12(16)17)7-8-4-5-10-9(3-2-6-14-10)11(8)18-15-13/h2-6,15H,7H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyZRVMDEFIAGJWFI-ZDUSSCGKSA-N
MW244.25 g/mol
LogP1.52
Rot. Bonds1

About (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid

(3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid (PubChem CID 139668343) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid
PubChem CID139668343
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)Cc2ccc3ncccc3c2ON1
InChIInChI=1S/C13H12N2O3/c1-13(12(16)17)7-8-4-5-10-9(3-2-6-14-10)11(8)18-15-13/h2-6,15H,7H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyZRVMDEFIAGJWFI-ZDUSSCGKSA-N
XLogP1.52
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dihydropyrido[2,3-h]quinazoline
CID 86190920
3,3-dimethyl-1H-pyrrolo[2,3-f]quinolin-2-one
CID 80501235
(1S,16R)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-1-carboxylic acid
CID 98135260
(1S,16S)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-1-carboxylic acid
CID 7070040
(1S,16S)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid
CID 907182
1-bromofuro[3,2-f]quinoline-2-carboxylic acid
CID 175548798
2H-pyrido[2,3-h][1,2,3]benzoxadiazine
CID 67796235
5-aminoquinoline-6-carboxylic acid
CID 13221190
2H-pyrido[3,2-f]quinazolin-1-one
CID 135776062
ethane;1H-pyrido[2,3-h][2,3]benzoxazine-4-carboxylic acid
CID 145153993
3,3-dimethyl-4-(quinoline-5-carbonyl)piperazin-2-one
CID 63607746
acetic acid;quinoline
CID 67159702

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid (CID 139668343) is (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid is C[C@@]1(C(=O)O)Cc2ccc3ncccc3c2ON1.
What is the InChIKey of (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid?
The InChIKey is ZRVMDEFIAGJWFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-13(12(16)17)7-8-4-5-10-9(3-2-6-14-10)11(8)18-15-13/h2-6,15H,7H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid?
(3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2,4-dihydropyrido[2,3-h][1,2]benzoxazine-3-carboxylic acid is sourced from PubChem (CID 139668343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).