2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid

C25H26ClN5O5 — CID 68922437

About 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid

2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid (PubChem CID 68922437) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
• PubChem CID: 68922437
• Molecular Formula: C25H26ClN5O5
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
• SMILES: COc1cccc([C@H]2O[C@H](CCN3NN=C(CC(=O)O)N3)c3cccn3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C25H26ClN5O5/c1-34-21-7-3-5-16(25(21)35-2)24-17-13-15(26)8-9-18(17)30-11-4-6-19(30)20(36-24)10-12-31-28-22(27-29-31)14-23(32)33/h3-9,11,13,20,24,29H,10,12,14H2,1-2H3,(H,27,28)(H,32,33)/t20-,24-/m1/s1
• InChIKey: NDBAPPFDFRGLIS-HYBUGGRVSA-N
• XLogP: 3.81
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid (CID 68922437) is 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid is COc1cccc([C@H]2O[C@H](CCN3NN=C(CC(=O)O)N3)c3cccn3-c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid?

The InChIKey is NDBAPPFDFRGLIS-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H26ClN5O5/c1-34-21-7-3-5-16(25(21)35-2)24-17-13-15(26)8-9-18(17)30-11-4-6-19(30)20(36-24)10-12-31-28-22(27-29-31)14-23(32)33/h3-9,11,13,20,24,29H,10,12,14H2,1-2H3,(H,27,28)(H,32,33)/t20-,24-/m1/s1.

What are the key properties of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid?

2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid has a molecular weight of 511.97 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid is sourced from PubChem (CID 68922437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).