6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

C18H18BrFN4O3S — CID 170165972

IUPAC6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCCSc1nc(N2C3CC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C18H18BrFN4O3S/c1-2-28-17-21-15-12(10-6-27-7-11(10)13(19)14(15)20)16(22-17)24-8-3-9(24)5-23(4-8)18(25)26/h8-9H,2-7H2,1H3,(H,25,26)
InChIKeyDPRQOJKHVVXYGI-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.61
Rot. Bonds3

About 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 170165972) has the molecular formula C18H18BrFN4O3S and a molecular weight of 469.34 g/mol. Its IUPAC name is 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID170165972
Molecular FormulaC18H18BrFN4O3S
Molecular Weight469.34 g/mol
Exact Mass468.03
IUPAC Name6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCCSc1nc(N2C3CC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C18H18BrFN4O3S/c1-2-28-17-21-15-12(10-6-27-7-11(10)13(19)14(15)20)16(22-17)24-8-3-9(24)5-23(4-8)18(25)26/h8-9H,2-7H2,1H3,(H,25,26)
InChIKeyDPRQOJKHVVXYGI-UHFFFAOYSA-N
XLogP3.61
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid with MolForge

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Related Compounds

(1R,4R)-5-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174188319
[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid
CID 174188390
tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 178070414
(1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-prop-1-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170305375
6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201991
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170305370
6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
CID 174188272
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174143062
(1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170305417
(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
CID 170376606
(1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
CID 174148619
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-prop-1-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315103

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (CID 170165972) is 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is CCSc1nc(N2C3CC2CN(C(=O)O)C3)c2c3c(c(Br)c(F)c2n1)COC3.
What is the InChIKey of 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is DPRQOJKHVVXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O3S/c1-2-28-17-21-15-12(10-6-27-7-11(10)13(19)14(15)20)16(22-17)24-8-3-9(24)5-23(4-8)18(25)26/h8-9H,2-7H2,1H3,(H,25,26).
What are the key properties of 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 469.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 170165972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).