N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide

C18H22ClFN4O2 — CID 72926552

IUPACN-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1cc2n(n1)CCCN(Cc1cccc(Cl)c1F)C2
InChIInChI=1S/C18H22ClFN4O2/c1-26-12-17(25)21-9-14-8-15-11-23(6-3-7-24(15)22-14)10-13-4-2-5-16(19)18(13)20/h2,4-5,8H,3,6-7,9-12H2,1H3,(H,21,25)
InChIKeyLIECXCKFLGLSBH-UHFFFAOYSA-N
MW380.85 g/mol
LogP2.34
Rot. Bonds6

About N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide

N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide (PubChem CID 72926552) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
PubChem CID72926552
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC NameN-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1cc2n(n1)CCCN(Cc1cccc(Cl)c1F)C2
InChIInChI=1S/C18H22ClFN4O2/c1-26-12-17(25)21-9-14-8-15-11-23(6-3-7-24(15)22-14)10-13-4-2-5-16(19)18(13)20/h2,4-5,8H,3,6-7,9-12H2,1H3,(H,21,25)
InChIKeyLIECXCKFLGLSBH-UHFFFAOYSA-N
XLogP2.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide (CID 72926552) is N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NCc1cc2n(n1)CCCN(Cc1cccc(Cl)c1F)C2.
What is the InChIKey of N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is LIECXCKFLGLSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O2/c1-26-12-17(25)21-9-14-8-15-11-23(6-3-7-24(15)22-14)10-13-4-2-5-16(19)18(13)20/h2,4-5,8H,3,6-7,9-12H2,1H3,(H,21,25).
What are the key properties of N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 380.85 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 72926552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).