3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

C25H29N6O2+ — CID 6970620

IUPAC3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O2/c1-33-20-12-11-19-15-21(25(32)26-22(19)16-20)23(30-13-7-2-3-8-14-30)24-27-28-29-31(24)17-18-9-5-4-6-10-18/h4-6,9-12,15-16,23H,2-3,7-8,13-14,17H2,1H3,(H,26,32)/p+1/t23-/m1/s1
InChIKeyBYYUZGUAGYIVFW-HSZRJFAPSA-O
MW445.55 g/mol
LogP2.12
Rot. Bonds6

About 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 6970620) has the molecular formula C25H29N6O2+ and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID6970620
Molecular FormulaC25H29N6O2+
Molecular Weight445.55 g/mol
Exact Mass445.23
IUPAC Name3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O2/c1-33-20-12-11-19-15-21(25(32)26-22(19)16-20)23(30-13-7-2-3-8-14-30)24-27-28-29-31(24)17-18-9-5-4-6-10-18/h4-6,9-12,15-16,23H,2-3,7-8,13-14,17H2,1H3,(H,26,32)/p+1/t23-/m1/s1
InChIKeyBYYUZGUAGYIVFW-HSZRJFAPSA-O
XLogP2.12
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 6970889
7-methoxy-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970639
3-[(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183279
3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159858
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159839
3-[(R)-(1-benzyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159946
3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 6982821
3-[[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183338
3-[(R)-[cyclohexyl(methyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1160002
3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1157929
3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1145897

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 6970620) is 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is BYYUZGUAGYIVFW-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H28N6O2/c1-33-20-12-11-19-15-21(25(32)26-22(19)16-20)23(30-13-7-2-3-8-14-30)24-27-28-29-31(24)17-18-9-5-4-6-10-18/h4-6,9-12,15-16,23H,2-3,7-8,13-14,17H2,1H3,(H,26,32)/p+1/t23-/m1/s1.
What are the key properties of 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 445.55 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 6970620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).