6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one

C₂₃H₂₁ClN₈O₃ — CID 122637701

About 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one

6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one (PubChem CID 122637701) has the molecular formula C₂₃H₂₁ClN₈O₃ and a molecular weight of 492.93 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one
• PubChem CID: 122637701
• Molecular Formula: C₂₃H₂₁ClN₈O₃
• Molecular Weight: 492.93 g/mol
• Exact Mass: 492.14
• IUPAC Name: 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one
• SMILES: Cc1nnnn1-c1coc(N[C@@H](C)c2cc3cc(Cl)c(O[C@H](C)c4ccccn4)cc3[nH]c2=O)n1
• InChI: InChI=1S/C23H21ClN8O3/c1-12(26-23-28-21(11-34-23)32-14(3)29-30-31-32)16-8-15-9-17(24)20(10-19(15)27-22(16)33)35-13(2)18-6-4-5-7-25-18/h4-13H,1-3H3,(H,26,28)(H,27,33)/t12-,13+/m0/s1
• InChIKey: CMOMCGDWCFWPAB-QWHCGFSZSA-N
• XLogP: 4.16
• TPSA: 136.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.93
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one?

The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one (CID 122637701) is 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one.

What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one?

The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one is Cc1nnnn1-c1coc(N[C@@H](C)c2cc3cc(Cl)c(O[C@H](C)c4ccccn4)cc3[nH]c2=O)n1.

What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one?

The InChIKey is CMOMCGDWCFWPAB-QWHCGFSZSA-N. The full InChI is InChI=1S/C23H21ClN8O3/c1-12(26-23-28-21(11-34-23)32-14(3)29-30-31-32)16-8-15-9-17(24)20(10-19(15)27-22(16)33)35-13(2)18-6-4-5-7-25-18/h4-13H,1-3H3,(H,26,28)(H,27,33)/t12-,13+/m0/s1.

What are the key properties of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one?

6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one has a molecular weight of 492.93 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one is sourced from PubChem (CID 122637701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122637701 — identifiers, structure, computed properties (public domain)

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