9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C30H26BrFN4O3 — CID 58148034

IUPAC9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(OCc2ccccc2)c(C2=NC=C(Cc3ccc(F)cc3)C2)nc2c(Br)cc(N3CCOCC3)cn12
InChIInChI=1S/C30H26BrFN4O3/c31-25-16-24(35-10-12-38-13-11-35)18-36-29(25)34-27(28(30(36)37)39-19-21-4-2-1-3-5-21)26-15-22(17-33-26)14-20-6-8-23(32)9-7-20/h1-9,16-18H,10-15,19H2
InChIKeyFGPLNOJQOKMLES-UHFFFAOYSA-N
MW589.47 g/mol
LogP5.33
Rot. Bonds7

About 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 58148034) has the molecular formula C30H26BrFN4O3 and a molecular weight of 589.47 g/mol. Its IUPAC name is 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID58148034
Molecular FormulaC30H26BrFN4O3
Molecular Weight589.47 g/mol
Exact Mass588.12
IUPAC Name9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(OCc2ccccc2)c(C2=NC=C(Cc3ccc(F)cc3)C2)nc2c(Br)cc(N3CCOCC3)cn12
InChIInChI=1S/C30H26BrFN4O3/c31-25-16-24(35-10-12-38-13-11-35)18-36-29(25)34-27(28(30(36)37)39-19-21-4-2-1-3-5-21)26-15-22(17-33-26)14-20-6-8-23(32)9-7-20/h1-9,16-18H,10-15,19H2
InChIKeyFGPLNOJQOKMLES-UHFFFAOYSA-N
XLogP5.33
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-Bromo-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58100968
2-[3-(4-Fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58101031
2-[4-[(4-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-7-(morpholin-4-ylmethyl)-4-oxopyrido[1,2-a]pyrimidin-3-olate
CID 58101047
5-(4-Fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58101117
[(E)-[1-amino-2-(4-fluorophenyl)ethylidene]amino] 7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylate
CID 58101133
2-[4-[(4-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-olate
CID 58101167
2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58147980
2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58148000
3-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazolidin-2-one
CID 58148018
5-(4-Fluorophenyl)-1-(7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)pentane-1,4-dione
CID 58148019
7-(dimethylamino)-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(3-methyl-2-oxoimidazolidin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58148026
1-(9-Bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione
CID 58148044

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 58148034) is 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is O=c1c(OCc2ccccc2)c(C2=NC=C(Cc3ccc(F)cc3)C2)nc2c(Br)cc(N3CCOCC3)cn12.
What is the InChIKey of 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FGPLNOJQOKMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrFN4O3/c31-25-16-24(35-10-12-38-13-11-35)18-36-29(25)34-27(28(30(36)37)39-19-21-4-2-1-3-5-21)26-15-22(17-33-26)14-20-6-8-23(32)9-7-20/h1-9,16-18H,10-15,19H2.
What are the key properties of 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 589.47 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58148034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).