2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C22H24FN3O2 — CID 69223184

IUPAC2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESNC(=O)N1c2ccccc2CCCC1C(C(=O)Nc1ccc(F)cc1)C1CC1
InChIInChI=1S/C22H24FN3O2/c23-16-10-12-17(13-11-16)25-21(27)20(15-8-9-15)19-7-3-5-14-4-1-2-6-18(14)26(19)22(24)28/h1-2,4,6,10-13,15,19-20H,3,5,7-9H2,(H2,24,28)(H,25,27)
InChIKeyPXJPFSWZDUIIOM-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.08
Rot. Bonds4

About 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 69223184) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound Name2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID69223184
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESNC(=O)N1c2ccccc2CCCC1C(C(=O)Nc1ccc(F)cc1)C1CC1
InChIInChI=1S/C22H24FN3O2/c23-16-10-12-17(13-11-16)25-21(27)20(15-8-9-15)19-7-3-5-14-4-1-2-6-18(14)26(19)22(24)28/h1-2,4,6,10-13,15,19-20H,3,5,7-9H2,(H2,24,28)(H,25,27)
InChIKeyPXJPFSWZDUIIOM-UHFFFAOYSA-N
XLogP4.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2,3-dihydroindol-1-yl)-N-(4-fluorophenyl)propanamide
CID 8704324
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2539824
1-(3-carbamoylphenyl)sulfonyl-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 167828439
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
1-(benzenesulfonyl)-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 126803928
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 109141427
1-(4-fluorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 26848239
1-(4-fluorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 26848241
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 84576434

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 69223184) is 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is NC(=O)N1c2ccccc2CCCC1C(C(=O)Nc1ccc(F)cc1)C1CC1.
What is the InChIKey of 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is PXJPFSWZDUIIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-16-10-12-17(13-11-16)25-21(27)20(15-8-9-15)19-7-3-5-14-4-1-2-6-18(14)26(19)22(24)28/h1-2,4,6,10-13,15,19-20H,3,5,7-9H2,(H2,24,28)(H,25,27).
What are the key properties of 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropyl-2-(4-fluoroanilino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 69223184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).