N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C26H26FN3O4S — CID 26348089

IUPACN-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)c1ccccc1SC)CC2
InChIInChI=1S/C26H26FN3O4S/c1-34-21-15-23(31)30-13-12-29(26(33)19-8-3-4-9-22(19)35-2)11-10-20(30)24(21)25(32)28-16-17-6-5-7-18(27)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,28,32)
InChIKeyMAZKQHUCQWFHKB-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.35
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 26348089) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID26348089
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC NameN-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)c1ccccc1SC)CC2
InChIInChI=1S/C26H26FN3O4S/c1-34-21-15-23(31)30-13-12-29(26(33)19-8-3-4-9-22(19)35-2)11-10-20(30)24(21)25(32)28-16-17-6-5-7-18(27)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,28,32)
InChIKeyMAZKQHUCQWFHKB-UHFFFAOYSA-N
XLogP3.35
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2S)-1-methylazepane-2-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42472499
N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2R)-1-methylazepane-2-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42472501
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-fluorobenzoyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42398232
N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-(3-phenylpropyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42213639
9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42382229
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172075
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(4-phenylbutan-2-yl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 45248499
N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42375744
3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29153461
3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42324177
N-[(1R)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42163698
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 26348089) is N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)c1ccccc1SC)CC2.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is MAZKQHUCQWFHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-34-21-15-23(31)30-13-12-29(26(33)19-8-3-4-9-22(19)35-2)11-10-20(30)24(21)25(32)28-16-17-6-5-7-18(27)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,28,32).
What are the key properties of N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 26348089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).