9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

C14H17ClN2O2 — CID 79296226

IUPAC9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCCCN1c2c(Cl)cccc2NC(=O)C2COCC21
InChIInChI=1S/C14H17ClN2O2/c1-2-6-17-12-8-19-7-9(12)14(18)16-11-5-3-4-10(15)13(11)17/h3-5,9,12H,2,6-8H2,1H3,(H,16,18)
InChIKeyPWKQALXZMNUKMW-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.52
Rot. Bonds2

About 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 79296226) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID79296226
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCCCN1c2c(Cl)cccc2NC(=O)C2COCC21
InChIInChI=1S/C14H17ClN2O2/c1-2-6-17-12-8-19-7-9(12)14(18)16-11-5-3-4-10(15)13(11)17/h3-5,9,12H,2,6-8H2,1H3,(H,16,18)
InChIKeyPWKQALXZMNUKMW-UHFFFAOYSA-N
XLogP2.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (CID 79296226) is 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is CCCN1c2c(Cl)cccc2NC(=O)C2COCC21.
What is the InChIKey of 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is PWKQALXZMNUKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-2-6-17-12-8-19-7-9(12)14(18)16-11-5-3-4-10(15)13(11)17/h3-5,9,12H,2,6-8H2,1H3,(H,16,18).
What are the key properties of 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 280.75 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-10-propyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 79296226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).