N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide

C19H20ClNO3 — CID 98289708

IUPACN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H20ClNO3/c1-10(15-7-11-2-3-12(15)6-11)21-18(22)16-9-13-8-14(20)4-5-17(13)24-19(16)23/h4-5,8-12,15H,2-3,6-7H2,1H3,(H,21,22)/t10-,11-,12-,15-/m1/s1
InChIKeyGCLRGSOQPXHGPU-RTWAVKEYSA-N
MW345.83 g/mol
LogP4.00
Rot. Bonds3

About N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide (PubChem CID 98289708) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide
PubChem CID98289708
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H20ClNO3/c1-10(15-7-11-2-3-12(15)6-11)21-18(22)16-9-13-8-14(20)4-5-17(13)24-19(16)23/h4-5,8-12,15H,2-3,6-7H2,1H3,(H,21,22)/t10-,11-,12-,15-/m1/s1
InChIKeyGCLRGSOQPXHGPU-RTWAVKEYSA-N
XLogP4.00
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.00
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-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 124828099
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,4-dichlorophenyl)oxamide
CID 108502946
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
5-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylbenzamide;hydrochloride
CID 120616369
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloropyridine-2-carboxamide
CID 43087425
[2-bicyclo[2.2.1]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]hydrazine
CID 105266606
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-fluoro-4-hydroxybenzamide
CID 103940037
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 98606828
N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide
CID 4090791

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide (CID 98289708) is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide is C[C@@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide?
The InChIKey is GCLRGSOQPXHGPU-RTWAVKEYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-10(15-7-11-2-3-12(15)6-11)21-18(22)16-9-13-8-14(20)4-5-17(13)24-19(16)23/h4-5,8-12,15H,2-3,6-7H2,1H3,(H,21,22)/t10-,11-,12-,15-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide?
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 98289708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).