3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

C26H30FN7O2 — CID 1074515

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C26H30FN7O2/c1-26(2,3)34-24(29-30-31-34)23(21-16-17-15-20(36-4)9-10-22(17)28-25(21)35)33-13-11-32(12-14-33)19-7-5-18(27)6-8-19/h5-10,15-16,23H,11-14H2,1-4H3,(H,28,35)/t23-/m0/s1
InChIKeyRDRXXUDDTHGTTQ-QHCPKHFHSA-N
MW491.57 g/mol
LogP3.33
Rot. Bonds5

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1074515) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID1074515
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C26H30FN7O2/c1-26(2,3)34-24(29-30-31-34)23(21-16-17-15-20(36-4)9-10-22(17)28-25(21)35)33-13-11-32(12-14-33)19-7-5-18(27)6-8-19/h5-10,15-16,23H,11-14H2,1-4H3,(H,28,35)/t23-/m0/s1
InChIKeyRDRXXUDDTHGTTQ-QHCPKHFHSA-N
XLogP3.33
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150349
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187918
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 1074509
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150422
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074498
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208971
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1444054
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3150237
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074366

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 1074515) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is RDRXXUDDTHGTTQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-26(2,3)34-24(29-30-31-34)23(21-16-17-15-20(36-4)9-10-22(17)28-25(21)35)33-13-11-32(12-14-33)19-7-5-18(27)6-8-19/h5-10,15-16,23H,11-14H2,1-4H3,(H,28,35)/t23-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 491.57 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1074515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).