4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

C22H22N2O5 — CID 142617347

IUPAC4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
SMILESCOc1cc2c(cc1OCCCC(=O)O)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C22H22N2O5/c1-28-19-10-17-18(11-20(19)29-8-4-7-21(25)26)23-12-16-9-14-5-2-3-6-15(14)13-24(16)22(17)27/h2-3,5-6,10-12,16H,4,7-9,13H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYOWHRVCHOCVRCA-INIZCTEOSA-N
MW394.43 g/mol
LogP3.22
Rot. Bonds6

About 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (PubChem CID 142617347) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
PubChem CID142617347
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
SMILESCOc1cc2c(cc1OCCCC(=O)O)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C22H22N2O5/c1-28-19-10-17-18(11-20(19)29-8-4-7-21(25)26)23-12-16-9-14-5-2-3-6-15(14)13-24(16)22(17)27/h2-3,5-6,10-12,16H,4,7-9,13H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYOWHRVCHOCVRCA-INIZCTEOSA-N
XLogP3.22
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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
(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
(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
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
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478531
(6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 126689828
(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
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
(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
(6aS)-3-[3-[[(6aS)-8-(difluoromethylidene)-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(difluoromethylidene)-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11399432

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (CID 142617347) is 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is COc1cc2c(cc1OCCCC(=O)O)N=C[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
The InChIKey is YOWHRVCHOCVRCA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-28-19-10-17-18(11-20(19)29-8-4-7-21(25)26)23-12-16-9-14-5-2-3-6-15(14)13-24(16)22(17)27/h2-3,5-6,10-12,16H,4,7-9,13H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is sourced from PubChem (CID 142617347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).