(6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C14H14N2O3 — CID 130328194

IUPAC(6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2C=Nc3cc(O)c(O)cc3C(=O)N2C1
InChIInChI=1S/C14H14N2O3/c1-2-8-3-9-6-15-11-5-13(18)12(17)4-10(11)14(19)16(9)7-8/h2,4-6,9,17-18H,3,7H2,1H3/b8-2+/t9-/m0/s1
InChIKeyGLWXTGVEPRVVDN-WWQRDVDESA-N
MW258.28 g/mol
LogP1.97
Rot. Bonds

About (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 130328194) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID130328194
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2C=Nc3cc(O)c(O)cc3C(=O)N2C1
InChIInChI=1S/C14H14N2O3/c1-2-8-3-9-6-15-11-5-13(18)12(17)4-10(11)14(19)16(9)7-8/h2,4-6,9,17-18H,3,7H2,1H3/b8-2+/t9-/m0/s1
InChIKeyGLWXTGVEPRVVDN-WWQRDVDESA-N
XLogP1.97
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 122550407
methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate
CID 90829358
4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid
CID 163625199
methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate
CID 91543911
6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid
CID 91545609
methyl 4-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethyl-methylamino]-4-oxobutanoate
CID 59615989
(6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 134566327
(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate
CID 89203813
(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)
CID 162011913
methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123371169
N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide
CID 24826322
2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 88949672

Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 130328194) is (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C/C=C1\C[C@H]2C=Nc3cc(O)c(O)cc3C(=O)N2C1.
What is the InChIKey of (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is GLWXTGVEPRVVDN-WWQRDVDESA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-8-3-9-6-15-11-5-13(18)12(17)4-10(11)14(19)16(9)7-8/h2,4-6,9,17-18H,3,7H2,1H3/b8-2+/t9-/m0/s1.
What are the key properties of (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 258.28 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8E)-8-ethylidene-2,3-dihydroxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 130328194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).