1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H20N2O — CID 63100742

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc2c(c1)CNCCN2C1CCOc2ccccc21
InChIInChI=1S/C18H20N2O/c1-3-7-16-14(5-1)13-19-10-11-20(16)17-9-12-21-18-8-4-2-6-15(17)18/h1-8,17,19H,9-13H2
InChIKeyUCIKHSVUHJUERL-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.12
Rot. Bonds1

About 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63100742) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63100742
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc2c(c1)CNCCN2C1CCOc2ccccc21
InChIInChI=1S/C18H20N2O/c1-3-7-16-14(5-1)13-19-10-11-20(16)17-9-12-21-18-8-4-2-6-15(17)18/h1-8,17,19H,9-13H2
InChIKeyUCIKHSVUHJUERL-UHFFFAOYSA-N
XLogP3.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-1,3-diazinan-2-one
CID 113296325
14-oxa-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 21258045
4-(1,2,3,4-tetrahydroquinolin-4-yl)-2,3-dihydro-1,4-benzoxazine
CID 163858317
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64857739
2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
CID 15810165
(3R)-1-(3,4-dihydro-2H-chromen-4-yl)-3-phenylpiperazine
CID 177100016
1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81467717
2,14-dioxa-6,18-diazatricyclo[18.4.0.08,13]tetracosa-1(24),8,10,12,20,22-hexaene
CID 10592252
1-(3,4-dihydro-2H-chromen-4-yl)-3-propan-2-ylpiperazine
CID 64953170
1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63552975
1-(3,4-dihydro-2H-chromen-4-yl)pyrrolidin-3-one
CID 62365917
1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115999280

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63100742) is 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is c1ccc2c(c1)CNCCN2C1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is UCIKHSVUHJUERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-3-7-16-14(5-1)13-19-10-11-20(16)17-9-12-21-18-8-4-2-6-15(17)18/h1-8,17,19H,9-13H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 280.37 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63100742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).