(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C14H16N2O2 — CID 130415308

IUPAC(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCOc1ccc2c(c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C14H16N2O2/c1-2-18-11-5-6-12-13(8-11)15-9-10-4-3-7-16(10)14(12)17/h5-6,8-10H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyFZBCIDGJYVEBIX-JTQLQIEISA-N
MW244.29 g/mol
LogP2.41
Rot. Bonds2

About (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 130415308) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID130415308
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCOc1ccc2c(c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C14H16N2O2/c1-2-18-11-5-6-12-13(8-11)15-9-10-4-3-7-16(10)14(12)17/h5-6,8-10H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyFZBCIDGJYVEBIX-JTQLQIEISA-N
XLogP2.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 130415308) is (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCOc1ccc2c(c1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is FZBCIDGJYVEBIX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-18-11-5-6-12-13(8-11)15-9-10-4-3-7-16(10)14(12)17/h5-6,8-10H,2-4,7H2,1H3/t10-/m0/s1.
What are the key properties of (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 244.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 130415308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).