N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C21H21N3O3 — CID 47080901

IUPACN-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)Cn1ccc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc21
InChIInChI=1S/C21H21N3O3/c1-13(2)11-24-8-7-14-9-16(4-6-18(14)24)22-21(26)15-3-5-17-19(10-15)27-12-20(25)23-17/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyDTGZEOXOPPVNFE-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.88
Rot. Bonds4

About N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 47080901) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID47080901
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)Cn1ccc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc21
InChIInChI=1S/C21H21N3O3/c1-13(2)11-24-8-7-14-9-16(4-6-18(14)24)22-21(26)15-3-5-17-19(10-15)27-12-20(25)23-17/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyDTGZEOXOPPVNFE-UHFFFAOYSA-N
XLogP3.88
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
N-(2-methyl-1,3-benzoxazol-5-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 26702181
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
N-(3-methylsulfonylphenyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27335225
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
3-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-1,4-benzoxazine-7-carboxamide
CID 30269288
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893346
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]pentanoic acid
CID 119253573
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696194
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39484487

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 47080901) is N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(C)Cn1ccc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc21.
What is the InChIKey of N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is DTGZEOXOPPVNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13(2)11-24-8-7-14-9-16(4-6-18(14)24)22-21(26)15-3-5-17-19(10-15)27-12-20(25)23-17/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 47080901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).