1-[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]cyclopropane-1-carboxylic acid

C27H28ClN5O5 — CID 68918855

About 1-[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]cyclopropane-1-carboxylic acid

1-[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]cyclopropane-1-carboxylic acid (PubChem CID 68918855) has the molecular formula C27H28ClN5O5 and a molecular weight of 538.00 g/mol. Its IUPAC name is 1-[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]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[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]cyclopropane-1-carboxylic acid
• PubChem CID: 68918855
• Molecular Formula: C27H28ClN5O5
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.18
• IUPAC Name: 1-[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]cyclopropane-1-carboxylic acid
• SMILES: COc1cccc([C@H]2O[C@H](CCN3NN=C(C4(C(=O)O)CC4)N3)c3cccn3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C27H28ClN5O5/c1-36-22-7-3-5-17(24(22)37-2)23-18-15-16(28)8-9-19(18)32-13-4-6-20(32)21(38-23)10-14-33-30-25(29-31-33)27(11-12-27)26(34)35/h3-9,13,15,21,23,31H,10-12,14H2,1-2H3,(H,29,30)(H,34,35)/t21-,23-/m1/s1
• InChIKey: KFGVISNTSDVEMQ-FYYLOGMGSA-N
• XLogP: 4.20
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[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]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[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]cyclopropane-1-carboxylic acid (CID 68918855) is 1-[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]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[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]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[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]cyclopropane-1-carboxylic acid is COc1cccc([C@H]2O[C@H](CCN3NN=C(C4(C(=O)O)CC4)N3)c3cccn3-c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 1-[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]cyclopropane-1-carboxylic acid?

The InChIKey is KFGVISNTSDVEMQ-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H28ClN5O5/c1-36-22-7-3-5-17(24(22)37-2)23-18-15-16(28)8-9-19(18)32-13-4-6-20(32)21(38-23)10-14-33-30-25(29-31-33)27(11-12-27)26(34)35/h3-9,13,15,21,23,31H,10-12,14H2,1-2H3,(H,29,30)(H,34,35)/t21-,23-/m1/s1.

What are the key properties of 1-[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]cyclopropane-1-carboxylic acid?

1-[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]cyclopropane-1-carboxylic acid has a molecular weight of 538.00 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68918855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).