7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C30H35ClFNO4 — CID 166665913

About 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665913) has the molecular formula C30H35ClFNO4 and a molecular weight of 528.06 g/mol. Its IUPAC name is 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]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-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665913
• Molecular Formula: C30H35ClFNO4
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.22
• IUPAC Name: 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CCC/C=C/C(O)[C@@H]1CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2cc(F)c(C(=O)O)cc21
• InChI: InChI=1S/C30H35ClFNO4/c1-2-3-4-7-27(34)22-10-8-20(22)16-33-17-30(12-5-6-19-13-21(31)9-11-24(19)30)18-37-28-15-25(32)23(29(35)36)14-26(28)33/h4,7,9,11,13-15,20,22,27,34H,2-3,5-6,8,10,12,16-18H2,1H3,(H,35,36)/b7-4+/t20-,22+,27?,30?/m0/s1
• InChIKey: VIECGKVCWDRYFM-FAUYXCCFSA-N
• XLogP: 6.39
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]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-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665913) is 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]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-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]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-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CCC/C=C/C(O)[C@@H]1CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2cc(F)c(C(=O)O)cc21.

What is the InChIKey of 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is VIECGKVCWDRYFM-FAUYXCCFSA-N. The full InChI is InChI=1S/C30H35ClFNO4/c1-2-3-4-7-27(34)22-10-8-20(22)16-33-17-30(12-5-6-19-13-21(31)9-11-24(19)30)18-37-28-15-25(32)23(29(35)36)14-26(28)33/h4,7,9,11,13-15,20,22,27,34H,2-3,5-6,8,10,12,16-18H2,1H3,(H,35,36)/b7-4+/t20-,22+,27?,30?/m0/s1.

What are the key properties of 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 528.06 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8'-fluoro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).