7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]

C16H24N2O2 — CID 83002006

IUPAC7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
SMILESCOc1cc2c(cc1OC)NC1(CCCCC1)CCN2
InChIInChI=1S/C16H24N2O2/c1-19-14-10-12-13(11-15(14)20-2)18-16(8-9-17-12)6-4-3-5-7-16/h10-11,17-18H,3-9H2,1-2H3
InChIKeyPVPONLFUMWTJKZ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.63
Rot. Bonds2

About 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]

7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane] (PubChem CID 83002006) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane].

Molecular Properties

Compound Name7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
PubChem CID83002006
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
SMILESCOc1cc2c(cc1OC)NC1(CCCCC1)CCN2
InChIInChI=1S/C16H24N2O2/c1-19-14-10-12-13(11-15(14)20-2)18-16(8-9-17-12)6-4-3-5-7-16/h10-11,17-18H,3-9H2,1-2H3
InChIKeyPVPONLFUMWTJKZ-UHFFFAOYSA-N
XLogP3.63
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 83002503
7,8-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 79014767
6-methylspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 115554350
7-chlorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopropane]
CID 131001610
spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]
CID 131150820
6-propan-2-yloxyspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 113393610
7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium
CID 90674286
6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 115510189
7-tert-butyl-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 82159104
6-methoxy-7-methyl-1,2,3,4-tetrahydroquinoline
CID 84656157
7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 83002003
7-methoxy-6-piperidin-1-yl-1,2,3,4-tetrahydroquinoline
CID 82384226

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]?
The IUPAC name of 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane] (CID 83002006) is 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane].
What is the SMILES notation for 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]?
The canonical SMILES for 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane] is COc1cc2c(cc1OC)NC1(CCCCC1)CCN2.
What is the InChIKey of 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]?
The InChIKey is PVPONLFUMWTJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-19-14-10-12-13(11-15(14)20-2)18-16(8-9-17-12)6-4-3-5-7-16/h10-11,17-18H,3-9H2,1-2H3.
What are the key properties of 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]?
7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane] has a molecular weight of 276.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane] is sourced from PubChem (CID 83002006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).