6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one

C15H21ClN2O2 — CID 43692838

IUPAC6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCCCC(C)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H21ClN2O2/c1-3-4-5-6-10(2)17-12-8-14-13(7-11(12)16)18-15(19)9-20-14/h7-8,10,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyRVSDNHBCCPBQEA-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.05
Rot. Bonds6

About 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one

6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43692838) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43692838
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCCCC(C)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H21ClN2O2/c1-3-4-5-6-10(2)17-12-8-14-13(7-11(12)16)18-15(19)9-20-14/h7-8,10,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyRVSDNHBCCPBQEA-UHFFFAOYSA-N
XLogP4.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
6-chloro-5-(nonan-2-ylamino)-1,3-dihydroindol-2-one
CID 43691740
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
CID 47033887
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
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)-3-methylbutanamide
CID 43705148
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 106757234
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one (CID 43692838) is 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one is CCCCCC(C)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is RVSDNHBCCPBQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-4-5-6-10(2)17-12-8-14-13(7-11(12)16)18-15(19)9-20-14/h7-8,10,17H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one?
6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 296.80 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43692838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).