N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide

C17H22ClN3O3 — CID 119722257

IUPACN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide
SMILESCC(CC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2)C1CCNCC1
InChIInChI=1S/C17H22ClN3O3/c1-10(11-2-4-19-5-3-11)6-16(22)20-13-8-15-14(7-12(13)18)21-17(23)9-24-15/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyIBAVJDQNVOQSOW-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.64
Rot. Bonds4

About N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide (PubChem CID 119722257) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide.

Molecular Properties

Compound NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide
PubChem CID119722257
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide
SMILESCC(CC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2)C1CCNCC1
InChIInChI=1S/C17H22ClN3O3/c1-10(11-2-4-19-5-3-11)6-16(22)20-13-8-15-14(7-12(13)18)21-17(23)9-24-15/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyIBAVJDQNVOQSOW-UHFFFAOYSA-N
XLogP2.64
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-piperidin-4-ylbutanamide
CID 119697756
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
2-(azetidin-3-yl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 64617792
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
CID 119288721
N-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029795
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylpiperidine-3-carboxamide
CID 119944512

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide?
The IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide (CID 119722257) is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide.
What is the SMILES notation for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide?
The canonical SMILES for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide is CC(CC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2)C1CCNCC1.
What is the InChIKey of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide?
The InChIKey is IBAVJDQNVOQSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-10(11-2-4-19-5-3-11)6-16(22)20-13-8-15-14(7-12(13)18)21-17(23)9-24-15/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide?
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide has a molecular weight of 351.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide is sourced from PubChem (CID 119722257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).