3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C18H15ClFN3O — CID 46353085

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2ncn1Cc1c(F)cccc1Cl)CCCC3
InChIInChI=1S/C18H15ClFN3O/c19-14-5-3-6-15(20)13(14)9-23-10-21-17-12(18(23)24)8-11-4-1-2-7-16(11)22-17/h3,5-6,8,10H,1-2,4,7,9H2
InChIKeyNGGRXUIDQGVRLK-UHFFFAOYSA-N
MW343.79 g/mol
LogP3.51
Rot. Bonds2

About 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 46353085) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID46353085
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2ncn1Cc1c(F)cccc1Cl)CCCC3
InChIInChI=1S/C18H15ClFN3O/c19-14-5-3-6-15(20)13(14)9-23-10-21-17-12(18(23)24)8-11-4-1-2-7-16(11)22-17/h3,5-6,8,10H,1-2,4,7,9H2
InChIKeyNGGRXUIDQGVRLK-UHFFFAOYSA-N
XLogP3.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 46353085) is 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is O=c1c2cc3c(nc2ncn1Cc1c(F)cccc1Cl)CCCC3.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is NGGRXUIDQGVRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c19-14-5-3-6-15(20)13(14)9-23-10-21-17-12(18(23)24)8-11-4-1-2-7-16(11)22-17/h3,5-6,8,10H,1-2,4,7,9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 343.79 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 46353085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).