1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H18N2O — CID 115030830

IUPAC1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc2c1N(C1CC1)CCNC2
InChIInChI=1S/C13H18N2O/c1-16-12-4-2-3-10-9-14-7-8-15(13(10)12)11-5-6-11/h2-4,11,14H,5-9H2,1H3
InChIKeyFAWJPDFYLVKNIG-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.77
Rot. Bonds2

About 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 115030830) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID115030830
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc2c1N(C1CC1)CCNC2
InChIInChI=1S/C13H18N2O/c1-16-12-4-2-3-10-9-14-7-8-15(13(10)12)11-5-6-11/h2-4,11,14H,5-9H2,1H3
InChIKeyFAWJPDFYLVKNIG-UHFFFAOYSA-N
XLogP1.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-methoxy-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115032249
7-(2-methoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720236
2-methoxy-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
CID 137440989
(2S,3R)-2,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055320
7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720632
5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106781161
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazine;dihydrochloride
CID 67828788
9-methoxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 84620310
4-cyclopropyl-13-methyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 73388555
(11R,16R)-7,10-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4-triene
CID 10083108
(11S,16S)-7,10-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4-triene
CID 21036483
1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63552975

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 115030830) is 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine is COc1cccc2c1N(C1CC1)CCNC2.
What is the InChIKey of 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is FAWJPDFYLVKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-16-12-4-2-3-10-9-14-7-8-15(13(10)12)11-5-6-11/h2-4,11,14H,5-9H2,1H3.
What are the key properties of 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 218.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 115030830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).