7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one

C31H30F3N7O2 — CID 98099496

IUPAC7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C31H30F3N7O2/c1-43-25-11-10-22-18-26(30(42)35-27(22)20-25)28(29-36-37-38-41(29)13-12-21-6-3-2-4-7-21)40-16-14-39(15-17-40)24-9-5-8-23(19-24)31(32,33)34/h2-11,18-20,28H,12-17H2,1H3,(H,35,42)/t28-/m1/s1
InChIKeyXNBSHESCOMMWSB-MUUNZHRXSA-N
MW589.62 g/mol
LogP4.70
Rot. Bonds8

About 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one

7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 98099496) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
PubChem CID98099496
Molecular FormulaC31H30F3N7O2
Molecular Weight589.62 g/mol
Exact Mass589.24
IUPAC Name7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C31H30F3N7O2/c1-43-25-11-10-22-18-26(30(42)35-27(22)20-25)28(29-36-37-38-41(29)13-12-21-6-3-2-4-7-21)40-16-14-39(15-17-40)24-9-5-8-23(19-24)31(32,33)34/h2-11,18-20,28H,12-17H2,1H3,(H,35,42)/t28-/m1/s1
InChIKeyXNBSHESCOMMWSB-MUUNZHRXSA-N
XLogP4.70
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3195696
6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 98100892
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183342
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 98099449
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3192562
3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470734
3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3192552
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
3-[(R)-(1-benzyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159946

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one (CID 98099496) is 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is XNBSHESCOMMWSB-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-43-25-11-10-22-18-26(30(42)35-27(22)20-25)28(29-36-37-38-41(29)13-12-21-6-3-2-4-7-21)40-16-14-39(15-17-40)24-9-5-8-23(19-24)31(32,33)34/h2-11,18-20,28H,12-17H2,1H3,(H,35,42)/t28-/m1/s1.
What are the key properties of 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 589.62 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 98099496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).