3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

C23H17F2N3O — CID 161052863

IUPAC3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1Cc1c(F)cc(C2=CC3CC=CC3C=C2)cc1F
InChIInChI=1S/C23H17F2N3O/c24-20-9-17(16-5-4-14-2-1-3-15(14)8-16)10-21(25)19(20)12-28-13-27-22-11-26-7-6-18(22)23(28)29/h1-2,4-11,13-15H,3,12H2
InChIKeyPKTZQILSJZVZCL-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.26
Rot. Bonds3

About 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 161052863) has the molecular formula C23H17F2N3O and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID161052863
Molecular FormulaC23H17F2N3O
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1Cc1c(F)cc(C2=CC3CC=CC3C=C2)cc1F
InChIInChI=1S/C23H17F2N3O/c24-20-9-17(16-5-4-14-2-1-3-15(14)8-16)10-21(25)19(20)12-28-13-27-22-11-26-7-6-18(22)23(28)29/h1-2,4-11,13-15H,3,12H2
InChIKeyPKTZQILSJZVZCL-UHFFFAOYSA-N
XLogP4.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 161052863) is 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2ccncc2ncn1Cc1c(F)cc(C2=CC3CC=CC3C=C2)cc1F.
What is the InChIKey of 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PKTZQILSJZVZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O/c24-20-9-17(16-5-4-14-2-1-3-15(14)8-16)10-21(25)19(20)12-28-13-27-22-11-26-7-6-18(22)23(28)29/h1-2,4-11,13-15H,3,12H2.
What are the key properties of 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 389.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3a,7a-dihydro-3H-inden-5-yl)-2,6-difluorophenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 161052863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).