N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C22H29FN4O2 — CID 78853646

IUPACN-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(CCc1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C22H29FN4O2/c23-18-11-9-17(10-12-18)13-15-25(19-6-3-4-7-19)21(28)16-27-22(29)26-14-5-1-2-8-20(26)24-27/h9-12,19H,1-8,13-16H2
InChIKeyKQAUMGMMCDJTRB-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.92
Rot. Bonds6

About N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 78853646) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID78853646
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(CCc1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C22H29FN4O2/c23-18-11-9-17(10-12-18)13-15-25(19-6-3-4-7-19)21(28)16-27-22(29)26-14-5-1-2-8-20(26)24-27/h9-12,19H,1-8,13-16H2
InChIKeyKQAUMGMMCDJTRB-UHFFFAOYSA-N
XLogP2.92
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 36509058
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304
N-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 95908854
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 71897909
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 78853610
N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 87006809
N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39861955
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55602824
N-cyclopentyl-2-(cyclopropylmethylamino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 119821530
N-cyclopentyl-1-(4-fluorobenzoyl)-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 78853830
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 78853803
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-methylbutanamide
CID 78853629

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 78853646) is N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)N(CCc1ccc(F)cc1)C1CCCC1.
What is the InChIKey of N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is KQAUMGMMCDJTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c23-18-11-9-17(10-12-18)13-15-25(19-6-3-4-7-19)21(28)16-27-22(29)26-14-5-1-2-8-20(26)24-27/h9-12,19H,1-8,13-16H2.
What are the key properties of N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 78853646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).