3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one

C25H24ClFN4O2 — CID 93056154

IUPAC3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
SMILESC[C@@H]1CCCN(C(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)C1
InChIInChI=1S/C25H24ClFN4O2/c1-16-5-4-10-29(12-16)22(32)14-31-21-9-8-18(27)11-19(21)23-24(31)25(33)30(15-28-23)13-17-6-2-3-7-20(17)26/h2-3,6-9,11,15-16H,4-5,10,12-14H2,1H3/t16-/m1/s1
InChIKeyVIEPZFBJLYRWOG-MRXNPFEDSA-N
MW466.94 g/mol
LogP4.45
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one

3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one (PubChem CID 93056154) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
PubChem CID93056154
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
SMILESC[C@@H]1CCCN(C(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)C1
InChIInChI=1S/C25H24ClFN4O2/c1-16-5-4-10-29(12-16)22(32)14-31-21-9-8-18(27)11-19(21)23-24(31)25(33)30(15-28-23)13-17-6-2-3-7-20(17)26/h2-3,6-9,11,15-16H,4-5,10,12-14H2,1H3/t16-/m1/s1
InChIKeyVIEPZFBJLYRWOG-MRXNPFEDSA-N
XLogP4.45
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
CID 93056168
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53026351
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026433
5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 92746413
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
2-[(2-chlorophenyl)methylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 108997960
3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026370

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one (CID 93056154) is 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one is C[C@@H]1CCCN(C(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is VIEPZFBJLYRWOG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-16-5-4-10-29(12-16)22(32)14-31-21-9-8-18(27)11-19(21)23-24(31)25(33)30(15-28-23)13-17-6-2-3-7-20(17)26/h2-3,6-9,11,15-16H,4-5,10,12-14H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 466.94 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 93056154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).