4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one

C27H22Cl2FN5O2S — CID 90742867

IUPAC4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H22Cl2FN5O2S/c28-19-14-22-25(36)31-15-17(35(22)24(19)29)12-16-6-7-20(30)18(13-16)26(37)33-8-3-9-34(11-10-33)27-32-21-4-1-2-5-23(21)38-27/h1-2,4-7,13-15H,3,8-12H2,(H,31,36)
InChIKeyGWHKYURYAVQJBY-UHFFFAOYSA-N
MW570.48 g/mol
LogP5.63
Rot. Bonds4

About 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one

4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 90742867) has the molecular formula C27H22Cl2FN5O2S and a molecular weight of 570.48 g/mol. Its IUPAC name is 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID90742867
Molecular FormulaC27H22Cl2FN5O2S
Molecular Weight570.48 g/mol
Exact Mass569.09
IUPAC Name4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H22Cl2FN5O2S/c28-19-14-22-25(36)31-15-17(35(22)24(19)29)12-16-6-7-20(30)18(13-16)26(37)33-8-3-9-34(11-10-33)27-32-21-4-1-2-5-23(21)38-27/h1-2,4-7,13-15H,3,8-12H2,(H,31,36)
InChIKeyGWHKYURYAVQJBY-UHFFFAOYSA-N
XLogP5.63
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Related Compounds

6,7-dichloro-4-[[3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 87541283
6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171926007
6,7-dichloro-4-[[4-fluoro-3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68690993
6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-3-ium-4-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540640
6,7-dichloro-4-[[4-fluoro-3-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541241
6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171932071
6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540714
5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
CID 68689414
2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethylazanium;2,2,2-trifluoroacetate
CID 87540407
4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171929049
6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541359
6,7-dichloro-4-[[3-[4-[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68688088

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 90742867) is 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is GWHKYURYAVQJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN5O2S/c28-19-14-22-25(36)31-15-17(35(22)24(19)29)12-16-6-7-20(30)18(13-16)26(37)33-8-3-9-34(11-10-33)27-32-21-4-1-2-5-23(21)38-27/h1-2,4-7,13-15H,3,8-12H2,(H,31,36).
What are the key properties of 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 570.48 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 90742867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).