(2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C29H24ClFN4O2 — CID 42871158

IUPAC(2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCc2nc(N3CCc4ccccc4C3)nc(Oc3cccc(F)c3)c2C1
InChIInChI=1S/C29H24ClFN4O2/c30-25-11-4-3-10-23(25)28(36)34-15-13-26-24(18-34)27(37-22-9-5-8-21(31)16-22)33-29(32-26)35-14-12-19-6-1-2-7-20(19)17-35/h1-11,16H,12-15,17-18H2
InChIKeyTVFDBTXBAWSNPZ-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.82
Rot. Bonds4

About (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 42871158) has the molecular formula C29H24ClFN4O2 and a molecular weight of 514.99 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID42871158
Molecular FormulaC29H24ClFN4O2
Molecular Weight514.99 g/mol
Exact Mass514.16
IUPAC Name(2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCc2nc(N3CCc4ccccc4C3)nc(Oc3cccc(F)c3)c2C1
InChIInChI=1S/C29H24ClFN4O2/c30-25-11-4-3-10-23(25)28(36)34-15-13-26-24(18-34)27(37-22-9-5-8-21(31)16-22)33-29(32-26)35-14-12-19-6-1-2-7-20(19)17-35/h1-11,16H,12-15,17-18H2
InChIKeyTVFDBTXBAWSNPZ-UHFFFAOYSA-N
XLogP5.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 46073374
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 46073394
(2,6-difluorophenyl)-[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073806
(2-fluorophenyl)-[4-(3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871113
[4-(3-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 42871270
(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855415
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46073393
[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073442
(3-fluorophenyl)-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050352
(2,4-difluorophenyl)-[4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073764
[4-(3,4-difluorophenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073455
[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 46050294

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 42871158) is (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is O=C(c1ccccc1Cl)N1CCc2nc(N3CCc4ccccc4C3)nc(Oc3cccc(F)c3)c2C1.
What is the InChIKey of (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is TVFDBTXBAWSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O2/c30-25-11-4-3-10-23(25)28(36)34-15-13-26-24(18-34)27(37-22-9-5-8-21(31)16-22)33-29(32-26)35-14-12-19-6-1-2-7-20(19)17-35/h1-11,16H,12-15,17-18H2.
What are the key properties of (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 514.99 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42871158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).