6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide

C17H18BrNO3 — CID 1246809

IUPAC6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H18BrNO3/c18-12-7-8-15-11(9-12)10-14(17(21)22-15)16(20)19-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H,19,20)
InChIKeyPMNYDDMPASXDGW-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.01
Rot. Bonds2

About 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide

6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide (PubChem CID 1246809) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
PubChem CID1246809
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H18BrNO3/c18-12-7-8-15-11(9-12)10-14(17(21)22-15)16(20)19-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H,19,20)
InChIKeyPMNYDDMPASXDGW-UHFFFAOYSA-N
XLogP4.01
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
5-bromo-2-chloro-N-cyclopentylbenzamide
CID 2953820
6-bromo-2-oxo-N-[1-(oxolan-2-yl)ethyl]chromene-3-carboxamide
CID 6464465
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
2-oxo-N-piperidin-4-ylchromene-3-carboxamide
CID 43345783
N-cyclopropyl-7-fluoro-2-oxochromene-3-carboxamide
CID 110486348
5-bromo-N-cyclobutyl-2-methylbenzamide
CID 65309674
N-(4-aminocyclohexyl)-2-oxochromene-3-carboxamide
CID 79112826
6-bromo-N'-(2-chlorobenzoyl)-2-oxochromene-3-carbohydrazide
CID 19133244
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
N'-(6-bromo-2-oxochromene-3-carbonyl)pyridine-4-carbohydrazide
CID 1039196

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide (CID 1246809) is 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide is O=C(NC1CCCCCC1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide?
The InChIKey is PMNYDDMPASXDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c18-12-7-8-15-11(9-12)10-14(17(21)22-15)16(20)19-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H,19,20).
What are the key properties of 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide?
6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1246809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).