7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C23H23FN6O4 — CID 644510

IUPAC7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3
InChIInChI=1S/C23H23FN6O4/c24-18-4-2-15(3-5-18)11-30-22(26-27-28-30)13-29(6-1-7-31)12-17-8-16-9-20-21(34-14-33-20)10-19(16)25-23(17)32/h2-5,8-10,31H,1,6-7,11-14H2,(H,25,32)
InChIKeyVTLXYSNKFGEFDQ-UHFFFAOYSA-N
MW466.47 g/mol
LogP1.82
Rot. Bonds9

About 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 644510) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID644510
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3
InChIInChI=1S/C23H23FN6O4/c24-18-4-2-15(3-5-18)11-30-22(26-27-28-30)13-29(6-1-7-31)12-17-8-16-9-20-21(34-14-33-20)10-19(16)25-23(17)32/h2-5,8-10,31H,1,6-7,11-14H2,(H,25,32)
InChIKeyVTLXYSNKFGEFDQ-UHFFFAOYSA-N
XLogP1.82
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 644405
CID 644405
CID 645377
CID 645377
CID 645517
CID 645517
CID 647043
CID 647043
CID 647230
CID 647230
CID 647593
CID 647593
CID 647856
CID 647856
CID 648795
CID 648795
CID 649233
CID 649233
CID 649320
CID 649320
CID 650484
CID 650484
CID 650605
CID 650605

Frequently Asked Questions

What is the IUPAC name of 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 644510) is 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3.
What is the InChIKey of 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is VTLXYSNKFGEFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4/c24-18-4-2-15(3-5-18)11-30-22(26-27-28-30)13-29(6-1-7-31)12-17-8-16-9-20-21(34-14-33-20)10-19(16)25-23(17)32/h2-5,8-10,31H,1,6-7,11-14H2,(H,25,32).
What are the key properties of 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 466.47 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 644510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).