3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

C26H30N6O — CID 40614338

IUPAC3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1C
InChIInChI=1S/C26H30N6O/c1-18-12-13-21-16-22(26(33)27-23(21)19(18)2)24(31-14-8-3-4-9-15-31)25-28-29-30-32(25)17-20-10-6-5-7-11-20/h5-7,10-13,16,24H,3-4,8-9,14-15,17H2,1-2H3,(H,27,33)/t24-/m1/s1
InChIKeyUHQLXYFYKQIZKQ-XMMPIXPASA-N
MW442.57 g/mol
LogP4.15
Rot. Bonds5

About 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 40614338) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID40614338
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1C
InChIInChI=1S/C26H30N6O/c1-18-12-13-21-16-22(26(33)27-23(21)19(18)2)24(31-14-8-3-4-9-15-31)25-28-29-30-32(25)17-20-10-6-5-7-11-20/h5-7,10-13,16,24H,3-4,8-9,14-15,17H2,1-2H3,(H,27,33)/t24-/m1/s1
InChIKeyUHQLXYFYKQIZKQ-XMMPIXPASA-N
XLogP4.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158184
3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158218
3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158160
3-[(1-benzyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175304
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145343
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-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182743
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182735
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175332
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

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 40614338) is 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1C.
What is the InChIKey of 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is UHQLXYFYKQIZKQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N6O/c1-18-12-13-21-16-22(26(33)27-23(21)19(18)2)24(31-14-8-3-4-9-15-31)25-28-29-30-32(25)17-20-10-6-5-7-11-20/h5-7,10-13,16,24H,3-4,8-9,14-15,17H2,1-2H3,(H,27,33)/t24-/m1/s1.
What are the key properties of 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 442.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40614338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).