7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one

C21H19N3O3 — CID 32852711

IUPAC7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc2c(c1)OCC(=O)N2)CC3
InChIInChI=1S/C21H19N3O3/c1-12-2-4-16-14(8-12)15-10-24(7-6-17(15)22-16)21(26)13-3-5-18-19(9-13)27-11-20(25)23-18/h2-5,8-9,22H,6-7,10-11H2,1H3,(H,23,25)
InChIKeyQNOJTQOQZIPJEG-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.01
Rot. Bonds1

About 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one

7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 32852711) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID32852711
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc2c(c1)OCC(=O)N2)CC3
InChIInChI=1S/C21H19N3O3/c1-12-2-4-16-14(8-12)15-10-24(7-6-17(15)22-16)21(26)13-3-5-18-19(9-13)27-11-20(25)23-18/h2-5,8-9,22H,6-7,10-11H2,1H3,(H,23,25)
InChIKeyQNOJTQOQZIPJEG-UHFFFAOYSA-N
XLogP3.01
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
2,3-dihydro-1,4-dioxin-5-yl-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32850276
[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 141122674
(5-bromofuran-2-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849945
7-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4H-1,4-benzoxazin-3-one
CID 42470661
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389

Frequently Asked Questions

What is the IUPAC name of 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one (CID 32852711) is 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one is Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc2c(c1)OCC(=O)N2)CC3.
What is the InChIKey of 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is QNOJTQOQZIPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12-2-4-16-14(8-12)15-10-24(7-6-17(15)22-16)21(26)13-3-5-18-19(9-13)27-11-20(25)23-18/h2-5,8-9,22H,6-7,10-11H2,1H3,(H,23,25).
What are the key properties of 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 361.40 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 32852711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).