tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C30H29F5N6O3S — CID 167239311

About tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167239311) has the molecular formula C30H29F5N6O3S and a molecular weight of 648.66 g/mol. Its IUPAC name is tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167239311
• Molecular Formula: C30H29F5N6O3S
• Molecular Weight: 648.66 g/mol
• Exact Mass: 648.19
• IUPAC Name: tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(C(F)(F)F)cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC)nc2c1F
• InChI: InChI=1S/C30H29F5N6O3S/c1-6-21(31)24-16(19(11-36)25(37)45-24)9-17-20(30(33,34)35)10-18-23(22(17)32)38-27(43-5)39-26(18)40-12-14-7-8-15(13-40)41(14)28(42)44-29(2,3)4/h6,9-10,14-15H,1,7-8,12-13,37H2,2-5H3/b16-9+,24-21-
• InChIKey: LVCCLEZPELDSRP-NYDQMIPHSA-N
• XLogP: 4.99
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167239311) is tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(C(F)(F)F)cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC)nc2c1F.

What is the InChIKey of tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LVCCLEZPELDSRP-NYDQMIPHSA-N. The full InChI is InChI=1S/C30H29F5N6O3S/c1-6-21(31)24-16(19(11-36)25(37)45-24)9-17-20(30(33,34)35)10-18-23(22(17)32)38-27(43-5)39-26(18)40-12-14-7-8-15(13-40)41(14)28(42)44-29(2,3)4/h6,9-10,14-15H,1,7-8,12-13,37H2,2-5H3/b16-9+,24-21-.

What are the key properties of tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 648.66 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167239311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).