8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C25H28BrClFN5O4 — CID 170166280

IUPAC8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)N1CC2CCC(C1)N2c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(Cl)c(Br)c3c(c12)COC3
InChIInChI=1S/C25H28BrClFN5O4/c26-19-17-11-36-10-16(17)18-21(20(19)27)29-23(37-12-25-4-1-5-32(25)7-13(28)6-25)30-22(18)33-14-2-3-15(33)9-31(8-14)24(34)35/h13-15H,1-12H2,(H,34,35)/t13-,14?,15?,25+/m1/s1
InChIKeyVXXUAVVALRRVRE-WRDCJZRCSA-N
MW596.89 g/mol
LogP4.36
Rot. Bonds4

About 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 170166280) has the molecular formula C25H28BrClFN5O4 and a molecular weight of 596.89 g/mol. Its IUPAC name is 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID170166280
Molecular FormulaC25H28BrClFN5O4
Molecular Weight596.89 g/mol
Exact Mass595.10
IUPAC Name8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)N1CC2CCC(C1)N2c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(Cl)c(Br)c3c(c12)COC3
InChIInChI=1S/C25H28BrClFN5O4/c26-19-17-11-36-10-16(17)18-21(20(19)27)29-23(37-12-25-4-1-5-32(25)7-13(28)6-25)30-22(18)33-14-2-3-15(33)9-31(8-14)24(34)35/h13-15H,1-12H2,(H,34,35)/t13-,14?,15?,25+/m1/s1
InChIKeyVXXUAVVALRRVRE-WRDCJZRCSA-N
XLogP4.36
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 170166280) is 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)N1CC2CCC(C1)N2c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(Cl)c(Br)c3c(c12)COC3.
What is the InChIKey of 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is VXXUAVVALRRVRE-WRDCJZRCSA-N. The full InChI is InChI=1S/C25H28BrClFN5O4/c26-19-17-11-36-10-16(17)18-21(20(19)27)29-23(37-12-25-4-1-5-32(25)7-13(28)6-25)30-22(18)33-14-2-3-15(33)9-31(8-14)24(34)35/h13-15H,1-12H2,(H,34,35)/t13-,14?,15?,25+/m1/s1.
What are the key properties of 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 596.89 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-bromo-5-chloro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 170166280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).