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

C18H16ClNO3 — CID 130367541

IUPAC6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NCC1(CCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C18H16ClNO3/c19-13-2-3-14-11(7-13)5-6-18(14)9-20-15-8-12(17(21)22)1-4-16(15)23-10-18/h1-4,7-8,20H,5-6,9-10H2,(H,21,22)
InChIKeySIZPOZAKKMNEMQ-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.73
Rot. Bonds1

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

6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 130367541) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

Compound Name6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid
PubChem CID130367541
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NCC1(CCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C18H16ClNO3/c19-13-2-3-14-11(7-13)5-6-18(14)9-20-15-8-12(17(21)22)1-4-16(15)23-10-18/h1-4,7-8,20H,5-6,9-10H2,(H,21,22)
InChIKeySIZPOZAKKMNEMQ-UHFFFAOYSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid 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
ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
CID 166674478
tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane
CID 163882030
(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 139467459
6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylic acid
CID 90232150
(4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylic acid;[(4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 159903926
7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122
(4S)-7-chloro-5'-[[(1R,2R)-2-(prop-2-enoxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 159513857
7-chloro-5'-[[(1R,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665462
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
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
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

Frequently Asked Questions

What is the IUPAC name of 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid?
The IUPAC name of 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid (CID 130367541) is 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid.
What is the SMILES notation for 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid?
The canonical SMILES for 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid is O=C(O)c1ccc2c(c1)NCC1(CCc3cc(Cl)ccc31)CO2.
What is the InChIKey of 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid?
The InChIKey is SIZPOZAKKMNEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-13-2-3-14-11(7-13)5-6-18(14)9-20-15-8-12(17(21)22)1-4-16(15)23-10-18/h1-4,7-8,20H,5-6,9-10H2,(H,21,22).
What are the key properties of 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid?
6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 329.78 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 130367541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).