tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C32H40ClNO4 — CID 166665190

IUPACtert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESC=C[C@@H](O)[C@@]1(C)CC[C@@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C32H40ClNO4/c1-6-28(35)31(5)15-13-23(31)18-34-19-32(14-7-8-21-16-24(33)10-11-25(21)32)20-37-27-12-9-22(17-26(27)34)29(36)38-30(2,3)4/h6,9-12,16-17,23,28,35H,1,7-8,13-15,18-20H2,2-5H3/t23-,28-,31+,32?/m1/s1
InChIKeyJYTMPBGZHGJLKG-MTVLXILDSA-N
MW538.13 g/mol
LogP6.73
Rot. Bonds5

About tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665190) has the molecular formula C32H40ClNO4 and a molecular weight of 538.13 g/mol. Its IUPAC name is tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID166665190
Molecular FormulaC32H40ClNO4
Molecular Weight538.13 g/mol
Exact Mass537.26
IUPAC Nametert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESC=C[C@@H](O)[C@@]1(C)CC[C@@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C32H40ClNO4/c1-6-28(35)31(5)15-13-23(31)18-34-19-32(14-7-8-21-16-24(33)10-11-25(21)32)20-37-27-12-9-22(17-26(27)34)29(36)38-30(2,3)4/h6,9-12,16-17,23,28,35H,1,7-8,13-15,18-20H2,2-5H3/t23-,28-,31+,32?/m1/s1
InChIKeyJYTMPBGZHGJLKG-MTVLXILDSA-N
XLogP6.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.13
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665197
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162245202
tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665404
tert-butyl 7-chloro-5'-[[(1S,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665830
tert-butyl 7-chloro-5'-[[(1R,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166666115
tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665120
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 157274602
tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118916780
(4S)-7-chloro-5'-[[(1S,2R)-2-(1-hydroxybut-3-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665480
tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162159072
7-chloro-5'-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 137398635
7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 118916690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665190) is tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is C=C[C@@H](O)[C@@]1(C)CC[C@@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is JYTMPBGZHGJLKG-MTVLXILDSA-N. The full InChI is InChI=1S/C32H40ClNO4/c1-6-28(35)31(5)15-13-23(31)18-34-19-32(14-7-8-21-16-24(33)10-11-25(21)32)20-37-27-12-9-22(17-26(27)34)29(36)38-30(2,3)4/h6,9-12,16-17,23,28,35H,1,7-8,13-15,18-20H2,2-5H3/t23-,28-,31+,32?/m1/s1.
What are the key properties of tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 538.13 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).