3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C26H30FN7O2 — CID 646864

IUPAC3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H30FN7O2/c1-17-14-18(2)23-19(15-17)16-20(26(35)28-23)24(25-29-30-31-34(25)12-13-36-3)33-10-8-32(9-11-33)22-7-5-4-6-21(22)27/h4-7,14-16,24H,8-13H2,1-3H3,(H,28,35)
InChIKeyBTFWWCSIUIRSSR-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.83
Rot. Bonds7

About 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 646864) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID646864
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H30FN7O2/c1-17-14-18(2)23-19(15-17)16-20(26(35)28-23)24(25-29-30-31-34(25)12-13-36-3)33-10-8-32(9-11-33)22-7-5-4-6-21(22)27/h4-7,14-16,24H,8-13H2,1-3H3,(H,28,35)
InChIKeyBTFWWCSIUIRSSR-UHFFFAOYSA-N
XLogP2.83
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 644452
3-{(3,4-Dihydro-2H-quinolin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-6-ethyl-1H-quinolin-2-one
CID 645431
3-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645858
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-morpholin-4-yl-methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646526
6,8-dimethyl-3-[(3-methyl-1-piperidinyl)-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-1H-quinolin-2-one
CID 646618
6-Methyl-3-{morpholin-4-yl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-1H-quinolin-2-one
CID 646659
3-{[Cyclohexyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647067
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647382
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-methyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647547
6-Ethyl-3-{[4-(4-fluoro-phenyl)-piperazin-1-yl]-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-1H-quinolin-2-one
CID 647600
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-ethyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647943
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 648352

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 646864) is 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is BTFWWCSIUIRSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-17-14-18(2)23-19(15-17)16-20(26(35)28-23)24(25-29-30-31-34(25)12-13-36-3)33-10-8-32(9-11-33)22-7-5-4-6-21(22)27/h4-7,14-16,24H,8-13H2,1-3H3,(H,28,35).
What are the key properties of 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 491.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 646864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).