7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H30FN7O3 — CID 1161155

IUPAC7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2F)CC1)OCO3
InChIInChI=1S/C28H30FN7O3/c29-21-8-4-5-9-23(21)34-10-12-35(13-11-34)26(27-31-32-33-36(27)19-6-2-1-3-7-19)20-14-18-15-24-25(39-17-38-24)16-22(18)30-28(20)37/h4-5,8-9,14-16,19,26H,1-3,6-7,10-13,17H2,(H,30,37)/t26-/m1/s1
InChIKeyCTLVFHOUHLHSRU-AREMUKBSSA-N
MW531.59 g/mol
LogP3.80
Rot. Bonds5

About 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1161155) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID1161155
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2F)CC1)OCO3
InChIInChI=1S/C28H30FN7O3/c29-21-8-4-5-9-23(21)34-10-12-35(13-11-34)26(27-31-32-33-36(27)19-6-2-1-3-7-19)20-14-18-15-24-25(39-17-38-24)16-22(18)30-28(20)37/h4-5,8-9,14-16,19,26H,1-3,6-7,10-13,17H2,(H,30,37)/t26-/m1/s1
InChIKeyCTLVFHOUHLHSRU-AREMUKBSSA-N
XLogP3.80
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148612
7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551326
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161088
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1146811
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161013
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183606
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551268
7-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551301
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551286
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183702
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161107
7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183690

Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1161155) is 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2F)CC1)OCO3.
What is the InChIKey of 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is CTLVFHOUHLHSRU-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30FN7O3/c29-21-8-4-5-9-23(21)34-10-12-35(13-11-34)26(27-31-32-33-36(27)19-6-2-1-3-7-19)20-14-18-15-24-25(39-17-38-24)16-22(18)30-28(20)37/h4-5,8-9,14-16,19,26H,1-3,6-7,10-13,17H2,(H,30,37)/t26-/m1/s1.
What are the key properties of 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 531.59 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1161155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).