6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C19H20BrN3O3 — CID 164640624

IUPAC6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)[C@H](CNC(=O)c1cc2c(cc1Br)NC(=O)CO2)c1cccnc1
InChIInChI=1S/C19H20BrN3O3/c1-11(2)14(12-4-3-5-21-8-12)9-22-19(25)13-6-17-16(7-15(13)20)23-18(24)10-26-17/h3-8,11,14H,9-10H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeySUJHHZQCBFPUAB-AWEZNQCLSA-N
MW418.29 g/mol
LogP3.34
Rot. Bonds5

About 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 164640624) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID164640624
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)[C@H](CNC(=O)c1cc2c(cc1Br)NC(=O)CO2)c1cccnc1
InChIInChI=1S/C19H20BrN3O3/c1-11(2)14(12-4-3-5-21-8-12)9-22-19(25)13-6-17-16(7-15(13)20)23-18(24)10-26-17/h3-8,11,14H,9-10H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeySUJHHZQCBFPUAB-AWEZNQCLSA-N
XLogP3.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-2-pyrimidin-5-ylbenzamide
CID 95974684
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 138042997
3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid
CID 120532448
4-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-3-carboxamide
CID 59802783
N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyridine-3-carboxamide
CID 110789922
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]pyridine-3-carboxamide
CID 9211562
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
2-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46447047
6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
N-(3-methyl-2-pyridin-3-ylbutyl)morpholine-3-carboxamide;dihydrochloride
CID 119899958

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 164640624) is 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(C)[C@H](CNC(=O)c1cc2c(cc1Br)NC(=O)CO2)c1cccnc1.
What is the InChIKey of 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is SUJHHZQCBFPUAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-11(2)14(12-4-3-5-21-8-12)9-22-19(25)13-6-17-16(7-15(13)20)23-18(24)10-26-17/h3-8,11,14H,9-10H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1.
What are the key properties of 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 418.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2S)-3-methyl-2-pyridin-3-ylbutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 164640624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).