2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid

C27H25ClN4O5 — CID 25030812

About 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid

2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid (PubChem CID 25030812) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid
• PubChem CID: 25030812
• Molecular Formula: C27H25ClN4O5
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid
• SMILES: COc1cccc([C@H]2O[C@H](CCn3nnc(CC(=O)O)n3)c3ccccc3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C27H25ClN4O5/c1-35-23-9-5-8-20(27(23)36-2)26-21-14-16(28)10-11-18(21)17-6-3-4-7-19(17)22(37-26)12-13-32-30-24(29-31-32)15-25(33)34/h3-11,14,22,26H,12-13,15H2,1-2H3,(H,33,34)/t22-,26-/m1/s1
• InChIKey: BKACGIPTEAFHPM-ATIYNZHBSA-N
• XLogP: 4.89
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid (CID 25030812) is 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid is COc1cccc([C@H]2O[C@H](CCn3nnc(CC(=O)O)n3)c3ccccc3-c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid?

The InChIKey is BKACGIPTEAFHPM-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c1-35-23-9-5-8-20(27(23)36-2)26-21-14-16(28)10-11-18(21)17-6-3-4-7-19(17)22(37-26)12-13-32-30-24(29-31-32)15-25(33)34/h3-11,14,22,26H,12-13,15H2,1-2H3,(H,33,34)/t22-,26-/m1/s1.

What are the key properties of 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid?

2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid has a molecular weight of 520.97 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(5S,7R)-3-chloro-5-(2,3-dimethoxyphenyl)-5,7-dihydrobenzo[d][2]benzoxepin-7-yl]ethyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 25030812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).