7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C25H28FN3O4 — CID 126682478

IUPAC7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cc1C
InChIInChI=1S/C25H28FN3O4/c1-16-12-18(6-7-22(16)33-2)24(31)17-8-10-28(11-9-17)23(30)5-3-4-20-15-29-14-19(26)13-21(29)25(32)27-20/h6-7,12-15,17H,3-5,8-11H2,1-2H3,(H,27,32)
InChIKeyKMVWTYYJMNRQKT-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.53
Rot. Bonds7

About 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 126682478) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID126682478
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cc1C
InChIInChI=1S/C25H28FN3O4/c1-16-12-18(6-7-22(16)33-2)24(31)17-8-10-28(11-9-17)23(30)5-3-4-20-15-29-14-19(26)13-21(29)25(32)27-20/h6-7,12-15,17H,3-5,8-11H2,1-2H3,(H,27,32)
InChIKeyKMVWTYYJMNRQKT-UHFFFAOYSA-N
XLogP3.53
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 126682520
7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 126682481
2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930804
2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930831
6-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 118507414
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-8-methyl-3H-quinazolin-4-one
CID 136607609
3-methyl-6-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 118498310
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
4-(4-methoxy-3-methylbenzoyl)cyclohexan-1-one
CID 116920244
7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929591
ethyl 2-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]acetate
CID 71226501
3-(3-fluoro-4-methoxyphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 51324275

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 126682478) is 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cc1C.
What is the InChIKey of 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is KMVWTYYJMNRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16-12-18(6-7-22(16)33-2)24(31)17-8-10-28(11-9-17)23(30)5-3-4-20-15-29-14-19(26)13-21(29)25(32)27-20/h6-7,12-15,17H,3-5,8-11H2,1-2H3,(H,27,32).
What are the key properties of 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 453.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 126682478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).