1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one

C23H21FN4O3 — CID 5307427

IUPAC1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C23H21FN4O3/c24-19-8-3-1-6-16(19)13-26-10-5-11-27(15-26)21(29)14-28-22-17-7-2-4-9-20(17)31-23(30)18(22)12-25-28/h1-4,6-9,12H,5,10-11,13-15H2
InChIKeyQDAAMCUWOTYVCQ-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.97
Rot. Bonds4

About 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one

1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one (PubChem CID 5307427) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
PubChem CID5307427
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C23H21FN4O3/c24-19-8-3-1-6-16(19)13-26-10-5-11-27(15-26)21(29)14-28-22-17-7-2-4-9-20(17)31-23(30)18(22)12-25-28/h1-4,6-9,12H,5,10-11,13-15H2
InChIKeyQDAAMCUWOTYVCQ-UHFFFAOYSA-N
XLogP2.97
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 5309260
ST51001558
CID 342056
1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[4,3-c]pyrazol-4(1H)-one
CID 3243491
1-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-(8-methyl-4H-chromeno[4,3-c]pyrazol-1-yl)ethanone
CID 5307758
8-Methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[4,3-c]pyrazol-4-one
CID 5308368
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292
2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5309822
1-[2-[4-(3-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 16009565
N-naphthalen-2-yl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 89031601
1-{2-[4-(2-furoyl)piperazin-1-yl]-2-oxoethyl}chromeno[4,3-c]pyrazol-4(1H)-one
CID 3240181
N-(4-fluorophenyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 3473530
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one (CID 5307427) is 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one is O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The InChIKey is QDAAMCUWOTYVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c24-19-8-3-1-6-16(19)13-26-10-5-11-27(15-26)21(29)14-28-22-17-7-2-4-9-20(17)31-23(30)18(22)12-25-28/h1-4,6-9,12H,5,10-11,13-15H2.
What are the key properties of 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one has a molecular weight of 420.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 5307427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).