3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C21H28N6O2 — CID 7272952

IUPAC3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C21H28N6O2/c1-15-8-7-9-16-14-17(21(28)22-18(15)16)19(26-10-5-3-4-6-11-26)20-23-24-25-27(20)12-13-29-2/h7-9,14,19H,3-6,10-13H2,1-2H3,(H,22,28)/t19-/m0/s1
InChIKeyBEFQADASXDAHNL-IBGZPJMESA-N
MW396.50 g/mol
LogP2.43
Rot. Bonds6

About 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 7272952) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID7272952
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C21H28N6O2/c1-15-8-7-9-16-14-17(21(28)22-18(15)16)19(26-10-5-3-4-6-11-26)20-23-24-25-27(20)12-13-29-2/h7-9,14,19H,3-6,10-13H2,1-2H3,(H,22,28)/t19-/m0/s1
InChIKeyBEFQADASXDAHNL-IBGZPJMESA-N
XLogP2.43
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941
3-[(S)-(4-hydroxypiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 7129988
3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607026
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3182824
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1158470
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3187344
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 7116827
8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145175
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272940
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1431875
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 7130025

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 7272952) is 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCCCCC1.
What is the InChIKey of 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is BEFQADASXDAHNL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-8-7-9-16-14-17(21(28)22-18(15)16)19(26-10-5-3-4-6-11-26)20-23-24-25-27(20)12-13-29-2/h7-9,14,19H,3-6,10-13H2,1-2H3,(H,22,28)/t19-/m0/s1.
What are the key properties of 3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 396.50 g/mol, XLogP of 2.43, 6 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-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 7272952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).