3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C26H29FN6O2 — CID 1160310

IUPAC3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1
InChIInChI=1S/C26H29FN6O2/c1-2-35-21-11-12-23-19(15-21)16-22(26(34)28-23)24(32-13-5-3-4-6-14-32)25-29-30-31-33(25)17-18-7-9-20(27)10-8-18/h7-12,15-16,24H,2-6,13-14,17H2,1H3,(H,28,34)/t24-/m0/s1
InChIKeyBPOZRMFRTOBAMU-DEOSSOPVSA-N
MW476.56 g/mol
LogP4.07
Rot. Bonds7

About 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1160310) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID1160310
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1
InChIInChI=1S/C26H29FN6O2/c1-2-35-21-11-12-23-19(15-21)16-22(26(34)28-23)24(32-13-5-3-4-6-14-32)25-29-30-31-33(25)17-18-7-9-20(27)10-8-18/h7-12,15-16,24H,2-6,13-14,17H2,1H3,(H,28,34)/t24-/m0/s1
InChIKeyBPOZRMFRTOBAMU-DEOSSOPVSA-N
XLogP4.07
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 3183228
6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1160272
6-ethoxy-3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-morpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3183456
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159678
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159666
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1375267
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 7273018
3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159701
3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160137
3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3455259
3-[(R)-(1-benzyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-ethyl-1H-quinolin-2-one
CID 1148307
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 1160310) is 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1.
What is the InChIKey of 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is BPOZRMFRTOBAMU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-2-35-21-11-12-23-19(15-21)16-22(26(34)28-23)24(32-13-5-3-4-6-14-32)25-29-30-31-33(25)17-18-7-9-20(27)10-8-18/h7-12,15-16,24H,2-6,13-14,17H2,1H3,(H,28,34)/t24-/m0/s1.
What are the key properties of 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 476.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).