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

C26H24FN3O6 — CID 42398232

IUPACN-(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
SMILESCOc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C26H24FN3O6/c1-34-22-13-23(31)30-11-10-29(26(33)17-4-2-3-5-18(17)27)9-8-19(30)24(22)25(32)28-14-16-6-7-20-21(12-16)36-15-35-20/h2-7,12-13H,8-11,14-15H2,1H3,(H,28,32)
InChIKeyUEBUVUVVHNROLI-UHFFFAOYSA-N
MW493.49 g/mol
LogP2.35
Rot. Bonds5

About 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

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 (PubChem CID 42398232) has the molecular formula C26H24FN3O6 and a molecular weight of 493.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID42398232
Molecular FormulaC26H24FN3O6
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC NameN-(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
SMILESCOc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C26H24FN3O6/c1-34-22-13-23(31)30-11-10-29(26(33)17-4-2-3-5-18(17)27)9-8-19(30)24(22)25(32)28-14-16-6-7-20-21(12-16)36-15-35-20/h2-7,12-13H,8-11,14-15H2,1H3,(H,28,32)
InChIKeyUEBUVUVVHNROLI-UHFFFAOYSA-N
XLogP2.35
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
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
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-oxo-1-phenylpyridine-3-carboxamide
CID 119099694
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148733
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523
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-[(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
N-(furan-2-ylmethyl)-9-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26277561
3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29150578
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyquinoline-4-carboxamide
CID 110851796
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)c1ccccc1F)CC2.
What is the InChIKey of 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?
The InChIKey is UEBUVUVVHNROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O6/c1-34-22-13-23(31)30-11-10-29(26(33)17-4-2-3-5-18(17)27)9-8-19(30)24(22)25(32)28-14-16-6-7-20-21(12-16)36-15-35-20/h2-7,12-13H,8-11,14-15H2,1H3,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 493.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42398232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).