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

C16H18N2O3 — CID 10541198

IUPAC(6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C16H18N2O3/c1-3-7-21-15-9-13-12(8-14(15)20-2)16(19)18-6-4-5-11(18)10-17-13/h3,8-11H,1,4-7H2,2H3/t11-/m0/s1
InChIKeyMYPTXAZOGDKBCV-NSHDSACASA-N
MW286.33 g/mol
LogP2.58
Rot. Bonds4

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

(6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 10541198) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID10541198
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C16H18N2O3/c1-3-7-21-15-9-13-12(8-14(15)20-2)16(19)18-6-4-5-11(18)10-17-13/h3,8-11H,1,4-7H2,2H3/t11-/m0/s1
InChIKeyMYPTXAZOGDKBCV-NSHDSACASA-N
XLogP2.58
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 11366168
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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
methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate
CID 513441

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 10541198) is (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is MYPTXAZOGDKBCV-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-7-21-15-9-13-12(8-14(15)20-2)16(19)18-6-4-5-11(18)10-17-13/h3,8-11H,1,4-7H2,2H3/t11-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 286.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-prop-2-enoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 10541198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).