3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C28H31FN6O — CID 28607546

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CC=C(c4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C28H31FN6O/c1-17-6-7-18(2)24-22(17)16-23(27(36)30-24)25(26-31-32-33-35(26)28(3,4)5)34-14-12-20(13-15-34)19-8-10-21(29)11-9-19/h6-12,16,25H,13-15H2,1-5H3,(H,30,36)/t25-/m1/s1
InChIKeyHGIYRZXALMDXGX-RUZDIDTESA-N
MW486.60 g/mol
LogP4.90
Rot. Bonds4

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 28607546) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID28607546
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CC=C(c4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C28H31FN6O/c1-17-6-7-18(2)24-22(17)16-23(27(36)30-24)25(26-31-32-33-35(26)28(3,4)5)34-14-12-20(13-15-34)19-8-10-21(29)11-9-19/h6-12,16,25H,13-15H2,1-5H3,(H,30,36)/t25-/m1/s1
InChIKeyHGIYRZXALMDXGX-RUZDIDTESA-N
XLogP4.90
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150253
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551256
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187542
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1159047
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1159040
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1159061
3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1159060
3-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 51421504
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130036

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 28607546) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CC=C(c4ccc(F)cc4)CC3)cc12.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is HGIYRZXALMDXGX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31FN6O/c1-17-6-7-18(2)24-22(17)16-23(27(36)30-24)25(26-31-32-33-35(26)28(3,4)5)34-14-12-20(13-15-34)19-8-10-21(29)11-9-19/h6-12,16,25H,13-15H2,1-5H3,(H,30,36)/t25-/m1/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 486.60 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).