tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C30H40F3N5O5 — CID 170623934

IUPACtert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCC12CCC(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)cc(F)c(OC)c34)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C30H40F3N5O5/c1-28(2,3)43-27(39)38-19-7-9-30(38,16-40-4)15-36(14-19)25-22-23(20(32)11-21(33)24(22)41-5)34-26(35-25)42-17-29-8-6-10-37(29)13-18(31)12-29/h11,18-19H,6-10,12-17H2,1-5H3/t18-,19?,29+,30?/m1/s1
InChIKeyWBSRADUGJKJHMX-VQEZUGJDSA-N
MW607.67 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170623934) has the molecular formula C30H40F3N5O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170623934
Molecular FormulaC30H40F3N5O5
Molecular Weight607.67 g/mol
Exact Mass607.30
IUPAC Nametert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCC12CCC(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)cc(F)c(OC)c34)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C30H40F3N5O5/c1-28(2,3)43-27(39)38-19-7-9-30(38,16-40-4)15-36(14-19)25-22-23(20(32)11-21(33)24(22)41-5)34-26(35-25)42-17-29-8-6-10-37(29)13-18(31)12-29/h11,18-19H,6-10,12-17H2,1-5H3/t18-,19?,29+,30?/m1/s1
InChIKeyWBSRADUGJKJHMX-VQEZUGJDSA-N
XLogP4.48
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624206
tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175923985
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069127
butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175923954
tert-butyl 3-[7-bromo-5,6,8-trifluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624042
tert-butyl (1R,5S)-3-[7-bromo-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172546799
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176641438
tert-butyl (1S,5R)-3-[7-[8-(1,2-dihydroxyethyl)-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769636
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624250
5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 175974642
tert-butyl 3-[7-bromo-6-(difluoromethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170004365
tert-butyl 3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169132029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170623934) is tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCC12CCC(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)cc(F)c(OC)c34)C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WBSRADUGJKJHMX-VQEZUGJDSA-N. The full InChI is InChI=1S/C30H40F3N5O5/c1-28(2,3)43-27(39)38-19-7-9-30(38,16-40-4)15-36(14-19)25-22-23(20(32)11-21(33)24(22)41-5)34-26(35-25)42-17-29-8-6-10-37(29)13-18(31)12-29/h11,18-19H,6-10,12-17H2,1-5H3/t18-,19?,29+,30?/m1/s1.
What are the key properties of tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 607.67 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170623934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).