1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol

C34H50BrN3O2 — CID 172596005

IUPAC1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
SMILESCCC1=c2c(Br)cc3nc(OCC4(C)CCCCCCCC4)nc(N4CCCCC(C)(O)C4)c3c2=CC(C)C1C
InChIInChI=1S/C34H50BrN3O2/c1-6-25-24(3)23(2)19-26-29(25)27(35)20-28-30(26)31(38-18-14-13-17-34(5,39)21-38)37-32(36-28)40-22-33(4)15-11-9-7-8-10-12-16-33/h19-20,23-24,39H,6-18,21-22H2,1-5H3
InChIKeyIMAVEIAGBLFUAP-UHFFFAOYSA-N
MW612.70 g/mol
LogP7.28
Rot. Bonds5

About 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol

1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol (PubChem CID 172596005) has the molecular formula C34H50BrN3O2 and a molecular weight of 612.70 g/mol. Its IUPAC name is 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol.

Molecular Properties

Compound Name1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
PubChem CID172596005
Molecular FormulaC34H50BrN3O2
Molecular Weight612.70 g/mol
Exact Mass611.31
IUPAC Name1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
SMILESCCC1=c2c(Br)cc3nc(OCC4(C)CCCCCCCC4)nc(N4CCCCC(C)(O)C4)c3c2=CC(C)C1C
InChIInChI=1S/C34H50BrN3O2/c1-6-25-24(3)23(2)19-26-29(25)27(35)20-28-30(26)31(38-18-14-13-17-34(5,39)21-38)37-32(36-28)40-22-33(4)15-11-9-7-8-10-12-16-33/h19-20,23-24,39H,6-18,21-22H2,1-5H3
InChIKeyIMAVEIAGBLFUAP-UHFFFAOYSA-N
XLogP7.28
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol with MolForge

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Related Compounds

(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-bromo-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 170956880
1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906662
1-(6-ethylpyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 115871308
(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169126379
1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 174241374
3-methyl-1-(5-propylpyrimidin-2-yl)piperidin-3-ol
CID 131930031
1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175539384
1-(5-bromoisoquinolin-1-yl)-3-methylpiperidin-3-ol
CID 103889072
1-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 174325869
1-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175539366
(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906638
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 171099684

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol?
The IUPAC name of 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol (CID 172596005) is 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol.
What is the SMILES notation for 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol?
The canonical SMILES for 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol is CCC1=c2c(Br)cc3nc(OCC4(C)CCCCCCCC4)nc(N4CCCCC(C)(O)C4)c3c2=CC(C)C1C.
What is the InChIKey of 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol?
The InChIKey is IMAVEIAGBLFUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50BrN3O2/c1-6-25-24(3)23(2)19-26-29(25)27(35)20-28-30(26)31(38-18-14-13-17-34(5,39)21-38)37-32(36-28)40-22-33(4)15-11-9-7-8-10-12-16-33/h19-20,23-24,39H,6-18,21-22H2,1-5H3.
What are the key properties of 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol?
1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol has a molecular weight of 612.70 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol is sourced from PubChem (CID 172596005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).