7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]

C13H17FN2 — CID 103594604

IUPAC7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
SMILESCc1cc2c(cc1F)NCCC1(CCC1)N2
InChIInChI=1S/C13H17FN2/c1-9-7-12-11(8-10(9)14)15-6-5-13(16-12)3-2-4-13/h7-8,15-16H,2-6H2,1H3
InChIKeyJKMWEZDPJSQUKS-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.28
Rot. Bonds

About 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]

7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] (PubChem CID 103594604) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane].

Molecular Properties

Compound Name7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
PubChem CID103594604
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
SMILESCc1cc2c(cc1F)NCCC1(CCC1)N2
InChIInChI=1S/C13H17FN2/c1-9-7-12-11(8-10(9)14)15-6-5-13(16-12)3-2-4-13/h7-8,15-16H,2-6H2,1H3
InChIKeyJKMWEZDPJSQUKS-UHFFFAOYSA-N
XLogP3.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] with MolForge

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Related Compounds

6-fluoro-7-methyl-1,2,3,4-tetrahydroquinoxaline
CID 103594535
7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 83002006
6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 115510189
6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]
CID 113325806
7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 116739886
7-fluoro-6-methyl-1,2,3,4-tetrahydroquinoline
CID 70470172
6-bromo-7-fluorospiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclopentane]
CID 116739882
7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 103594495
7-chlorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopropane]
CID 131001610
6-methylspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 115554350
6-methylspiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclobutane]
CID 81166977
spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]
CID 131150820

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
The IUPAC name of 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] (CID 103594604) is 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane].
What is the SMILES notation for 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
The canonical SMILES for 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] is Cc1cc2c(cc1F)NCCC1(CCC1)N2.
What is the InChIKey of 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
The InChIKey is JKMWEZDPJSQUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-9-7-12-11(8-10(9)14)15-6-5-13(16-12)3-2-4-13/h7-8,15-16H,2-6H2,1H3.
What are the key properties of 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] has a molecular weight of 220.29 g/mol, XLogP of 3.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] is sourced from PubChem (CID 103594604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).