3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione

C26H23NO4 — CID 152917183

IUPAC3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
SMILESCOc1cc2c(cc1OCc1ccccc1)CC(=O)C1Cc3ccccc3CN1C2=O
InChIInChI=1S/C26H23NO4/c1-30-24-14-21-20(13-25(24)31-16-17-7-3-2-4-8-17)12-23(28)22-11-18-9-5-6-10-19(18)15-27(22)26(21)29/h2-10,13-14,22H,11-12,15-16H2,1H3
InChIKeyUIIWSRRMUGXMLZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.97
Rot. Bonds4

About 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione

3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione (PubChem CID 152917183) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione.

Molecular Properties

Compound Name3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
PubChem CID152917183
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
SMILESCOc1cc2c(cc1OCc1ccccc1)CC(=O)C1Cc3ccccc3CN1C2=O
InChIInChI=1S/C26H23NO4/c1-30-24-14-21-20(13-25(24)31-16-17-7-3-2-4-8-17)12-23(28)22-11-18-9-5-6-10-19(18)15-27(22)26(21)29/h2-10,13-14,22H,11-12,15-16H2,1H3
InChIKeyUIIWSRRMUGXMLZ-UHFFFAOYSA-N
XLogP3.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 153286519
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)-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-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
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(6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione
CID 126689889
(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
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CID 158886662
5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 100981956
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)-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
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione?
The IUPAC name of 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione (CID 152917183) is 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione.
What is the SMILES notation for 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione?
The canonical SMILES for 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione is COc1cc2c(cc1OCc1ccccc1)CC(=O)C1Cc3ccccc3CN1C2=O.
What is the InChIKey of 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione?
The InChIKey is UIIWSRRMUGXMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-30-24-14-21-20(13-25(24)31-16-17-7-3-2-4-8-17)12-23(28)22-11-18-9-5-6-10-19(18)15-27(22)26(21)29/h2-10,13-14,22H,11-12,15-16H2,1H3.
What are the key properties of 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione?
3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione has a molecular weight of 413.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione is sourced from PubChem (CID 152917183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).