ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate

C21H21Cl2NO3 — CID 166674478

IUPACethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
SMILESCCOC(=O)c1cc2c(cc1Cl)OCC1(CCCc3cc(Cl)ccc31)CN2
InChIInChI=1S/C21H21Cl2NO3/c1-2-26-20(25)15-9-18-19(10-17(15)23)27-12-21(11-24-18)7-3-4-13-8-14(22)5-6-16(13)21/h5-6,8-10,24H,2-4,7,11-12H2,1H3
InChIKeyUQNMJILIHBNETB-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.25
Rot. Bonds2

About ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate

ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166674478) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Nameethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
PubChem CID166674478
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Nameethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
SMILESCCOC(=O)c1cc2c(cc1Cl)OCC1(CCCc3cc(Cl)ccc31)CN2
InChIInChI=1S/C21H21Cl2NO3/c1-2-26-20(25)15-9-18-19(10-17(15)23)27-12-21(11-24-18)7-3-4-13-8-14(22)5-6-16(13)21/h5-6,8-10,24H,2-4,7,11-12H2,1H3
InChIKeyUQNMJILIHBNETB-UHFFFAOYSA-N
XLogP5.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
CID 166666045
6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid
CID 130367541
tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane
CID 163882030
ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155
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
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
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
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 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate
CID 135351794
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

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate (CID 166674478) is ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate is CCOC(=O)c1cc2c(cc1Cl)OCC1(CCCc3cc(Cl)ccc31)CN2.
What is the InChIKey of ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is UQNMJILIHBNETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-2-26-20(25)15-9-18-19(10-17(15)23)27-12-21(11-24-18)7-3-4-13-8-14(22)5-6-16(13)21/h5-6,8-10,24H,2-4,7,11-12H2,1H3.
What are the key properties of ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate?
ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 406.31 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166674478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).