methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C34H42ClNO5 — CID 166665675

About methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665675) has the molecular formula C34H42ClNO5 and a molecular weight of 580.17 g/mol. Its IUPAC name is methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665675
• Molecular Formula: C34H42ClNO5
• Molecular Weight: 580.17 g/mol
• Exact Mass: 579.28
• IUPAC Name: methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](OC)C1=CC[C@H](CO)CC1)CC1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C34H42ClNO5/c1-39-32(23-7-5-22(19-37)6-8-23)28-12-9-26(28)18-36-20-34(15-3-4-24-16-27(35)11-13-29(24)34)21-41-31-14-10-25(17-30(31)36)33(38)40-2/h7,10-11,13-14,16-17,22,26,28,32,37H,3-6,8-9,12,15,18-21H2,1-2H3/t22-,26-,28+,32+,34?/m0/s1
• InChIKey: QWMIYMFYBGGYTO-VLPFUIITSA-N
• XLogP: 6.36
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.17
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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 methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665675) is methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

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

The canonical SMILES for methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](OC)C1=CC[C@H](CO)CC1)CC1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is QWMIYMFYBGGYTO-VLPFUIITSA-N. The full InChI is InChI=1S/C34H42ClNO5/c1-39-32(23-7-5-22(19-37)6-8-23)28-12-9-26(28)18-36-20-34(15-3-4-24-16-27(35)11-13-29(24)34)21-41-31-14-10-25(17-30(31)36)33(38)40-2/h7,10-11,13-14,16-17,22,26,28,32,37H,3-6,8-9,12,15,18-21H2,1-2H3/t22-,26-,28+,32+,34?/m0/s1.

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

methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 580.17 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).