methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C25H26ClNO5 — CID 158938532

IUPACmethyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C=O)C[C@@]1(CCOc3cc(Cl)ccc31)CO2
InChIInChI=1S/C25H26ClNO5/c1-30-24(29)16-4-7-22-21(10-16)27(12-17-2-3-18(17)13-28)14-25(15-32-22)8-9-31-23-11-19(26)5-6-20(23)25/h4-7,10-11,13,17-18H,2-3,8-9,12,14-15H2,1H3/t17-,18-,25-/m0/s1
InChIKeyJJYKIGRIGCFLTA-RPPIVITFSA-N
MW455.94 g/mol
LogP4.27
Rot. Bonds4

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 158938532) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID158938532
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Namemethyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C=O)C[C@@]1(CCOc3cc(Cl)ccc31)CO2
InChIInChI=1S/C25H26ClNO5/c1-30-24(29)16-4-7-22-21(10-16)27(12-17-2-3-18(17)13-28)14-25(15-32-22)8-9-31-23-11-19(26)5-6-20(23)25/h4-7,10-11,13,17-18H,2-3,8-9,12,14-15H2,1H3/t17-,18-,25-/m0/s1
InChIKeyJJYKIGRIGCFLTA-RPPIVITFSA-N
XLogP4.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 137398486
methyl 5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 140924975
methyl (4S)-5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910211
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 167081320
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
methyl (4S)-7-chloro-5'-[[(2R,3S)-2-[(1S)-1-methoxyprop-2-enyl]oxolan-3-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 171770433
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910319
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162456775
7-chloro-5'-[[(1R,2R)-2-[(E)-2-methoxyethenyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665854
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
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 161134261
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 161134260

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 158938532) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C=O)C[C@@]1(CCOc3cc(Cl)ccc31)CO2.
What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is JJYKIGRIGCFLTA-RPPIVITFSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-30-24(29)16-4-7-22-21(10-16)27(12-17-2-3-18(17)13-28)14-25(15-32-22)8-9-31-23-11-19(26)5-6-20(23)25/h4-7,10-11,13,17-18H,2-3,8-9,12,14-15H2,1H3/t17-,18-,25-/m0/s1.
What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-formylcyclobutyl]methyl]spiro[2,3-dihydrochromene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 158938532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).