(6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol

C15H16N2O2 — CID 163858863

IUPAC(6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol
SMILESC=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=C)N2C1
InChIInChI=1S/C15H16N2O2/c1-9-4-11-7-16-13-6-14(18)15(19-3)5-12(13)10(2)17(11)8-9/h5-7,11,18H,1-2,4,8H2,3H3/t11-/m0/s1
InChIKeyPATCLWKOLPKECU-NSHDSACASA-N
MW256.30 g/mol
LogP2.72
Rot. Bonds1

About (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol

(6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol (PubChem CID 163858863) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol.

Molecular Properties

Compound Name(6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol
PubChem CID163858863
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name(6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol
SMILESC=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=C)N2C1
InChIInChI=1S/C15H16N2O2/c1-9-4-11-7-16-13-6-14(18)15(19-3)5-12(13)10(2)17(11)8-9/h5-7,11,18H,1-2,4,8H2,3H3/t11-/m0/s1
InChIKeyPATCLWKOLPKECU-NSHDSACASA-N
XLogP2.72
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 13195801
(S)-8-hydroxy-7-methoxy-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5(11aH)-one
CID 11107626
(6aS,8Z)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 13195800
(6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10422013
(6aS,8S)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 44323574
2-Fluoro-8-hydroxy-7-methoxy-1,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-one
CID 24203385
(6aR)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 44395735
Pretomaymycin
CID 5856240
3-O-Methylneothramycin A
CID 151567
Antibiotic DC 81
CID 149913
Tomaymycin DM
CID 60062462
(8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122414758

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol?
The IUPAC name of (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol (CID 163858863) is (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol.
What is the SMILES notation for (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol?
The canonical SMILES for (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol is C=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=C)N2C1.
What is the InChIKey of (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol?
The InChIKey is PATCLWKOLPKECU-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9-4-11-7-16-13-6-14(18)15(19-3)5-12(13)10(2)17(11)8-9/h5-7,11,18H,1-2,4,8H2,3H3/t11-/m0/s1.
What are the key properties of (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol?
(6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol has a molecular weight of 256.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-8,11-dimethylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-ol is sourced from PubChem (CID 163858863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).