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

C16H18N2O4 — CID 10380177

IUPAC(6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCC1CO1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C16H18N2O4/c1-20-14-5-12-13(6-15(14)22-9-11-8-21-11)17-7-10-3-2-4-18(10)16(12)19/h5-7,10-11H,2-4,8-9H2,1H3/t10-,11?/m0/s1
InChIKeyFKAJITXNKPMLAE-VUWPPUDQSA-N
MW302.33 g/mol
LogP1.79
Rot. Bonds4

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

(6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 10380177) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID10380177
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCC1CO1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C16H18N2O4/c1-20-14-5-12-13(6-15(14)22-9-11-8-21-11)17-7-10-3-2-4-18(10)16(12)19/h5-7,10-11H,2-4,8-9H2,1H3/t10-,11?/m0/s1
InChIKeyFKAJITXNKPMLAE-VUWPPUDQSA-N
XLogP1.79
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
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(12S,39S)-14-(4-aminophenyl)-37-methyl-2,6,21,30-tetraoxa-10,16,35,41-tetrazaheptacyclo[29.12.0.07,20.09,18.012,16.033,42.035,39]tritetraconta-1(31),7(20),8,10,14,18,32,36,40,42-decaene-17,34-dione
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(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 132022656
Benzyl DC-81
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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 10380177) is (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCC1CO1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is FKAJITXNKPMLAE-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-20-14-5-12-13(6-15(14)22-9-11-8-21-11)17-7-10-3-2-4-18(10)16(12)19/h5-7,10-11H,2-4,8-9H2,1H3/t10-,11?/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 302.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-(oxiran-2-ylmethoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 10380177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).