5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one

C24H17F2N3O — CID 53026464

IUPAC5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESO=c1c2c(ncn1Cc1ccc(F)cc1)c1cc(F)ccc1n2Cc1ccccc1
InChIInChI=1S/C24H17F2N3O/c25-18-8-6-17(7-9-18)13-28-15-27-22-20-12-19(26)10-11-21(20)29(23(22)24(28)30)14-16-4-2-1-3-5-16/h1-12,15H,13-14H2
InChIKeyZQDMNSKQQXTIKQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.73
Rot. Bonds4

About 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one

5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026464) has the molecular formula C24H17F2N3O and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026464
Molecular FormulaC24H17F2N3O
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESO=c1c2c(ncn1Cc1ccc(F)cc1)c1cc(F)ccc1n2Cc1ccccc1
InChIInChI=1S/C24H17F2N3O/c25-18-8-6-17(7-9-18)13-28-15-27-22-20-12-19(26)10-11-21(20)29(23(22)24(28)30)14-16-4-2-1-3-5-16/h1-12,15H,13-14H2
InChIKeyZQDMNSKQQXTIKQ-UHFFFAOYSA-N
XLogP4.73
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026370
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026416
5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026503

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026464) is 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one is O=c1c2c(ncn1Cc1ccc(F)cc1)c1cc(F)ccc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is ZQDMNSKQQXTIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O/c25-18-8-6-17(7-9-18)13-28-15-27-22-20-12-19(26)10-11-21(20)29(23(22)24(28)30)14-16-4-2-1-3-5-16/h1-12,15H,13-14H2.
What are the key properties of 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 401.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).