(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide

C19H24N2O3 — CID 99808304

IUPAC(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide
SMILESCC(C)[C@@H]1CCCN(C(=O)Nc2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C19H24N2O3/c1-13(2)14-4-3-10-21(11-9-14)19(23)20-16-6-7-17-15(12-16)5-8-18(22)24-17/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyKPLCZTHZCYHJSP-CQSZACIVSA-N
MW328.41 g/mol
LogP4.08
Rot. Bonds2

About (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide

(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide (PubChem CID 99808304) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide
PubChem CID99808304
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide
SMILESCC(C)[C@@H]1CCCN(C(=O)Nc2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C19H24N2O3/c1-13(2)14-4-3-10-21(11-9-14)19(23)20-16-6-7-17-15(12-16)5-8-18(22)24-17/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyKPLCZTHZCYHJSP-CQSZACIVSA-N
XLogP4.08
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.08
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

(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide
CID 111102198
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321
N-(2-oxochromen-6-yl)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 48791498
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95163140
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95242282
N-(2-oxochromen-6-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119743870
N-(2-oxochromen-6-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60522629
(2-oxochromen-6-yl)carbamic acid
CID 18427920
3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 20629589
tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 60559831
N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-2-oxochromene-6-carboxamide
CID 146193182
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide?
The IUPAC name of (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide (CID 99808304) is (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide.
What is the SMILES notation for (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide?
The canonical SMILES for (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide is CC(C)[C@@H]1CCCN(C(=O)Nc2ccc3oc(=O)ccc3c2)CC1.
What is the InChIKey of (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide?
The InChIKey is KPLCZTHZCYHJSP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13(2)14-4-3-10-21(11-9-14)19(23)20-16-6-7-17-15(12-16)5-8-18(22)24-17/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide?
(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide has a molecular weight of 328.41 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide is sourced from PubChem (CID 99808304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).