(6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C35H28N4O4 — CID 121475749

IUPAC(6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESO=C1c2ccc(OCOc3ccc4c(c3)N=C[C@@H]3Cc5ccccc5CN3C4=O)cc2N=C[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C35H28N4O4/c40-34-30-11-9-28(15-32(30)36-17-26-13-22-5-1-3-7-24(22)19-38(26)34)42-21-43-29-10-12-31-33(16-29)37-18-27-14-23-6-2-4-8-25(23)20-39(27)35(31)41/h1-12,15-18,26-27H,13-14,19-21H2/t26-,27-/m0/s1
InChIKeyOWDGUGQCQIYYHF-SVBPBHIXSA-N
MW568.63 g/mol
LogP5.67
Rot. Bonds4

About (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 121475749) has the molecular formula C35H28N4O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

Compound Name(6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
PubChem CID121475749
Molecular FormulaC35H28N4O4
Molecular Weight568.63 g/mol
Exact Mass568.21
IUPAC Name(6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESO=C1c2ccc(OCOc3ccc4c(c3)N=C[C@@H]3Cc5ccccc5CN3C4=O)cc2N=C[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C35H28N4O4/c40-34-30-11-9-28(15-32(30)36-17-26-13-22-5-1-3-7-24(22)19-38(26)34)42-21-43-29-10-12-31-33(16-29)37-18-27-14-23-6-2-4-8-25(23)20-39(27)35(31)41/h1-12,15-18,26-27H,13-14,19-21H2/t26-,27-/m0/s1
InChIKeyOWDGUGQCQIYYHF-SVBPBHIXSA-N
XLogP5.67
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one with MolForge

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Launch Full Analysis

Related Compounds

(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 121475755
(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 158427309
(6aS)-2-methoxy-3-[[4-methoxy-6-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-2-pyridinyl]methoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 139420717
(6aS)-3-[[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-3-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121477997
3-[[3-(bromomethyl)-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 162524703
3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 139420681
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 142617347
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
(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 153286504
(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 130415308
(6aS)-3-[[5-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-3-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121475753
(6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 153286519

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The IUPAC name of (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 121475749) is (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.
What is the SMILES notation for (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The canonical SMILES for (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is O=C1c2ccc(OCOc3ccc4c(c3)N=C[C@@H]3Cc5ccccc5CN3C4=O)cc2N=C[C@@H]2Cc3ccccc3CN12.
What is the InChIKey of (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The InChIKey is OWDGUGQCQIYYHF-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H28N4O4/c40-34-30-11-9-28(15-32(30)36-17-26-13-22-5-1-3-7-24(22)19-38(26)34)42-21-43-29-10-12-31-33(16-29)37-18-27-14-23-6-2-4-8-25(23)20-39(27)35(31)41/h1-12,15-18,26-27H,13-14,19-21H2/t26-,27-/m0/s1.
What are the key properties of (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
(6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 568.63 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[(6aS)-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 121475749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).