3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C28H25FN6O — CID 1158280

IUPAC3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c12
InChIInChI=1S/C28H25FN6O/c1-18-5-4-8-21-15-24(28(36)30-25(18)21)26(34-14-13-20-6-2-3-7-22(20)17-34)27-31-32-33-35(27)16-19-9-11-23(29)12-10-19/h2-12,15,26H,13-14,16-17H2,1H3,(H,30,36)/t26-/m0/s1
InChIKeyDLVNXNYVIJLOLR-SANMLTNESA-N
MW480.55 g/mol
LogP4.16
Rot. Bonds5

About 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1158280) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1158280
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c12
InChIInChI=1S/C28H25FN6O/c1-18-5-4-8-21-15-24(28(36)30-25(18)21)26(34-14-13-20-6-2-3-7-22(20)17-34)27-31-32-33-35(27)16-19-9-11-23(29)12-10-19/h2-12,15,26H,13-14,16-17H2,1H3,(H,30,36)/t26-/m0/s1
InChIKeyDLVNXNYVIJLOLR-SANMLTNESA-N
XLogP4.16
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1158470
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3182844
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158524
3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3182806
3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144935
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3182824
3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145146
3-[(R)-(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145152
2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 171668025
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 649406
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158806
3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182753

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 1158280) is 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c12.
What is the InChIKey of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is DLVNXNYVIJLOLR-SANMLTNESA-N. The full InChI is InChI=1S/C28H25FN6O/c1-18-5-4-8-21-15-24(28(36)30-25(18)21)26(34-14-13-20-6-2-3-7-22(20)17-34)27-31-32-33-35(27)16-19-9-11-23(29)12-10-19/h2-12,15,26H,13-14,16-17H2,1H3,(H,30,36)/t26-/m0/s1.
What are the key properties of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 480.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).