2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide

C25H25F2N5O2 — CID 53028084

IUPAC2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
SMILESO=C(Cn1cnc2c([nH]c3ccc(F)cc32)c1=O)NCC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C25H25F2N5O2/c26-18-5-6-21-19(11-18)23-24(30-21)25(34)32(15-29-23)14-22(33)28-12-16-7-9-31(10-8-16)13-17-3-1-2-4-20(17)27/h1-6,11,15-16,30H,7-10,12-14H2,(H,28,33)
InChIKeyWGGFEYHYFNCBOI-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.18
Rot. Bonds6

About 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide

2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 53028084) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
PubChem CID53028084
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
SMILESO=C(Cn1cnc2c([nH]c3ccc(F)cc32)c1=O)NCC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C25H25F2N5O2/c26-18-5-6-21-19(11-18)23-24(30-21)25(34)32(15-29-23)14-22(33)28-12-16-7-9-31(10-8-16)13-17-3-1-2-4-20(17)27/h1-6,11,15-16,30H,7-10,12-14H2,(H,28,33)
InChIKeyWGGFEYHYFNCBOI-UHFFFAOYSA-N
XLogP3.18
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)acetamide
CID 53028070
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methylpropyl)acetamide
CID 53028087
8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one
CID 53028091
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 30849331
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
1-(2,4-difluorophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 15989563
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 53032674
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 20949297
N-cyclohexyl-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525531
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028199

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide (CID 53028084) is 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide is O=C(Cn1cnc2c([nH]c3ccc(F)cc32)c1=O)NCC1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is WGGFEYHYFNCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c26-18-5-6-21-19(11-18)23-24(30-21)25(34)32(15-29-23)14-22(33)28-12-16-7-9-31(10-8-16)13-17-3-1-2-4-20(17)27/h1-6,11,15-16,30H,7-10,12-14H2,(H,28,33).
What are the key properties of 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide?
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 465.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 53028084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).