3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C23H25FN6O2 — CID 645858

IUPAC3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25FN6O2/c1-15-9-16(2)20-11-18(23(32)25-21(20)10-15)13-29(7-8-31)14-22-26-27-28-30(22)12-17-3-5-19(24)6-4-17/h3-6,9-11,31H,7-8,12-14H2,1-2H3,(H,25,32)
InChIKeyBMJJMHCJRQWGDQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.31
Rot. Bonds8

About 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 645858) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID645858
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25FN6O2/c1-15-9-16(2)20-11-18(23(32)25-21(20)10-15)13-29(7-8-31)14-22-26-27-28-30(22)12-17-3-5-19(24)6-4-17/h3-6,9-11,31H,7-8,12-14H2,1-2H3,(H,25,32)
InChIKeyBMJJMHCJRQWGDQ-UHFFFAOYSA-N
XLogP2.31
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 644452
(5-{1-[Cyclopentyl-(5,7-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amino]-2-methyl-propyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 645800
3-{[(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645885
3-[(1-Benzyl-1H-tetrazol-5-yl)-hydroxy-methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 646181
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-morpholin-4-yl-methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646526
3-{[4-(2-Fluoro-phenyl)-piperazin-1-yl]-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 646864
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-ylmethyl)-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 648352
3-[[[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]methyl-(2-hydroxyethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 649334
6-Ethyl-3-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(4-phenyl-piperazin-1-yl)-methyl]-1H-quinolin-2-one
CID 649350
3-{[(2-Hydroxy-ethyl)-(1-phenethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 650048
3-{(Benzyl-ethyl-amino)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 651642

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 645858) is 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is BMJJMHCJRQWGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-15-9-16(2)20-11-18(23(32)25-21(20)10-15)13-29(7-8-31)14-22-26-27-28-30(22)12-17-3-5-19(24)6-4-17/h3-6,9-11,31H,7-8,12-14H2,1-2H3,(H,25,32).
What are the key properties of 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 436.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 645858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).