3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

C22H30N6O — CID 655893

IUPAC3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H30N6O/c1-15-9-10-16-14-17(21(29)23-18(16)13-15)19(27-11-7-5-6-8-12-27)20-24-25-26-28(20)22(2,3)4/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)
InChIKeyLILPEJIQTKKVCJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.54
Rot. Bonds3

About 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 655893) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
PubChem CID655893
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H30N6O/c1-15-9-10-16-14-17(21(29)23-18(16)13-15)19(27-11-7-5-6-8-12-27)20-24-25-26-28(20)22(2,3)4/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29)
InChIKeyLILPEJIQTKKVCJ-UHFFFAOYSA-N
XLogP3.54
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 644452
3-{[Cyclohexyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647067
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647382
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-methyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647547
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-ethyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647943
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 648363
3-[[[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]methyl-(2-hydroxyethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 649334
3-{Azepan-1-yl-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6-methyl-1H-quinolin-2-one
CID 649785
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 650853
3-{[{1-[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-propyl}-(3-hydroxy-propyl)-amino]-methyl}-8-methyl-1H-quinolin-2-one
CID 651243
3-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyrrolidin-1-yl-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 651757
3-{Azepan-1-yl-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 652329

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 655893) is 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is LILPEJIQTKKVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15-9-10-16-14-17(21(29)23-18(16)13-15)19(27-11-7-5-6-8-12-27)20-24-25-26-28(20)22(2,3)4/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,23,29).
What are the key properties of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 655893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).