7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C34H40ClNO6 — CID 166665907

About 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665907) has the molecular formula C34H40ClNO6 and a molecular weight of 594.15 g/mol. Its IUPAC name is 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665907
• Molecular Formula: C34H40ClNO6
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.25
• IUPAC Name: 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CCOC(=O)[C@H]1CC=C([C@H](O)[C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C34H40ClNO6/c1-2-41-33(40)22-7-5-21(6-8-22)31(37)27-12-9-25(27)18-36-19-34(15-3-4-23-16-26(35)11-13-28(23)34)20-42-30-14-10-24(32(38)39)17-29(30)36/h5,10-11,13-14,16-17,22,25,27,31,37H,2-4,6-9,12,15,18-20H2,1H3,(H,38,39)/t22-,25-,27+,31-,34?/m0/s1
• InChIKey: MXQPTPDCEDHJND-UBKMTCKMSA-N
• XLogP: 6.19
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The IUPAC name of 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665907) is 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

What is the SMILES notation for 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The canonical SMILES for 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CCOC(=O)[C@H]1CC=C([C@H](O)[C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)CC1.

What is the InChIKey of 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is MXQPTPDCEDHJND-UBKMTCKMSA-N. The full InChI is InChI=1S/C34H40ClNO6/c1-2-41-33(40)22-7-5-21(6-8-22)31(37)27-12-9-25(27)18-36-19-34(15-3-4-23-16-26(35)11-13-28(23)34)20-42-30-14-10-24(32(38)39)17-29(30)36/h5,10-11,13-14,16-17,22,25,27,31,37H,2-4,6-9,12,15,18-20H2,1H3,(H,38,39)/t22-,25-,27+,31-,34?/m0/s1.

What are the key properties of 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 594.15 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).