2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide

C19H25N3O2 — CID 53005429

IUPAC2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide
SMILESCc1cc2c(cc1C)N(CC(=O)NC(C)C)C(=O)C1CCCC1=N2
InChIInChI=1S/C19H25N3O2/c1-11(2)20-18(23)10-22-17-9-13(4)12(3)8-16(17)21-15-7-5-6-14(15)19(22)24/h8-9,11,14H,5-7,10H2,1-4H3,(H,20,23)
InChIKeyKPRVVFUKJDEBAG-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.05
Rot. Bonds3

About 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide

2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide (PubChem CID 53005429) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide
PubChem CID53005429
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide
SMILESCc1cc2c(cc1C)N(CC(=O)NC(C)C)C(=O)C1CCCC1=N2
InChIInChI=1S/C19H25N3O2/c1-11(2)20-18(23)10-22-17-9-13(4)12(3)8-16(17)21-15-7-5-6-14(15)19(22)24/h8-9,11,14H,5-7,10H2,1-4H3,(H,20,23)
InChIKeyKPRVVFUKJDEBAG-UHFFFAOYSA-N
XLogP3.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide (CID 53005429) is 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide is Cc1cc2c(cc1C)N(CC(=O)NC(C)C)C(=O)C1CCCC1=N2.
What is the InChIKey of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide?
The InChIKey is KPRVVFUKJDEBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-11(2)20-18(23)10-22-17-9-13(4)12(3)8-16(17)21-15-7-5-6-14(15)19(22)24/h8-9,11,14H,5-7,10H2,1-4H3,(H,20,23).
What are the key properties of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide?
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide has a molecular weight of 327.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 53005429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).