methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate

C19H18ClNO3 — CID 166666045

IUPACmethyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC1(CCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C19H18ClNO3/c1-23-18(22)13-2-5-17-16(9-13)21-10-19(11-24-17)7-6-12-8-14(20)3-4-15(12)19/h2-5,8-9,21H,6-7,10-11H2,1H3
InChIKeySMTLMLIQTFOHHF-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.82
Rot. Bonds1

About methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate

methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166666045) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
PubChem CID166666045
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Namemethyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC1(CCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C19H18ClNO3/c1-23-18(22)13-2-5-17-16(9-13)21-10-19(11-24-17)7-6-12-8-14(20)3-4-15(12)19/h2-5,8-9,21H,6-7,10-11H2,1H3
InChIKeySMTLMLIQTFOHHF-UHFFFAOYSA-N
XLogP3.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid
CID 130367541
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
CID 166674478
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane
CID 163882030
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 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 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
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
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'-[[(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

Frequently Asked Questions

What is the IUPAC name of methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate (CID 166666045) is methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)NCC1(CCc3cc(Cl)ccc31)CO2.
What is the InChIKey of methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is SMTLMLIQTFOHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-23-18(22)13-2-5-17-16(9-13)21-10-19(11-24-17)7-6-12-8-14(20)3-4-15(12)19/h2-5,8-9,21H,6-7,10-11H2,1H3.
What are the key properties of methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166666045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).