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

C20H24ClFN4O2 — CID 164636789

IUPACN-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
SMILESO=C(C[C@H]1CCc2nnc(C3CCOCC3)n2CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H24ClFN4O2/c21-15-2-3-17(16(22)12-15)23-19(27)11-13-1-4-18-24-25-20(26(18)8-5-13)14-6-9-28-10-7-14/h2-3,12-14H,1,4-11H2,(H,23,27)/t13-/m0/s1
InChIKeyCPXMLUWBAFEXCW-ZDUSSCGKSA-N
MW406.89 g/mol
LogP3.95
Rot. Bonds4

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

N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide (PubChem CID 164636789) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
PubChem CID164636789
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
SMILESO=C(C[C@H]1CCc2nnc(C3CCOCC3)n2CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H24ClFN4O2/c21-15-2-3-17(16(22)12-15)23-19(27)11-13-1-4-18-24-25-20(26(18)8-5-13)14-6-9-28-10-7-14/h2-3,12-14H,1,4-11H2,(H,23,27)/t13-/m0/s1
InChIKeyCPXMLUWBAFEXCW-ZDUSSCGKSA-N
XLogP3.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 110863603
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CID 160996728
N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371379
N-(4-chloro-2-fluorophenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
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4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556
N-(2,4-dichlorophenyl)-2-(oxan-3-yl)acetamide
CID 110864058
2-[2-(aminomethyl)morpholin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 114394862
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid
CID 164645579
N-(4-chloro-2-fluorophenyl)-3-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
CID 56526866
N-(5-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7666135

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide (CID 164636789) is N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide is O=C(C[C@H]1CCc2nnc(C3CCOCC3)n2CC1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The InChIKey is CPXMLUWBAFEXCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c21-15-2-3-17(16(22)12-15)23-19(27)11-13-1-4-18-24-25-20(26(18)8-5-13)14-6-9-28-10-7-14/h2-3,12-14H,1,4-11H2,(H,23,27)/t13-/m0/s1.
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide has a molecular weight of 406.89 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(7S)-3-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide is sourced from PubChem (CID 164636789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).