2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide

C26H30FN5O4 — CID 143402877

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc2nn(C)c(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O4/c1-29(2)26(35)24(33)23-19-14-20(22(36-4)15-21(19)28-30(23)3)25(34)32-11-5-10-31(12-13-32)16-17-6-8-18(27)9-7-17/h6-9,14-15H,5,10-13,16H2,1-4H3
InChIKeyWWNZBWROWSCYKE-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.34
Rot. Bonds6

About 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 143402877) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID143402877
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc2nn(C)c(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O4/c1-29(2)26(35)24(33)23-19-14-20(22(36-4)15-21(19)28-30(23)3)25(34)32-11-5-10-31(12-13-32)16-17-6-8-18(27)9-7-17/h6-9,14-15H,5,10-13,16H2,1-4H3
InChIKeyWWNZBWROWSCYKE-UHFFFAOYSA-N
XLogP2.34
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 143402877) is 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide is COc1cc2nn(C)c(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is WWNZBWROWSCYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-29(2)26(35)24(33)23-19-14-20(22(36-4)15-21(19)28-30(23)3)25(34)32-11-5-10-31(12-13-32)16-17-6-8-18(27)9-7-17/h6-9,14-15H,5,10-13,16H2,1-4H3.
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 495.56 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 143402877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).