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

C27H35BrFN5O3 — CID 171552417

IUPACtert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1cc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(Br)cnc13)C2
InChIInChI=1S/C27H35BrFN5O3/c1-26(2,3)37-25(35)34-19-5-6-20(34)15-32(14-19)22-10-23(31-21-9-17(28)12-30-24(21)22)36-16-27-7-4-8-33(27)13-18(29)11-27/h9-10,12,18-20H,4-8,11,13-16H2,1-3H3/t18-,19-,20+,27+/m1/s1
InChIKeyQRLMDNOKCYUIHX-PFACBQEBSA-N
MW576.51 g/mol
LogP4.94
Rot. Bonds4

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

tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171552417) has the molecular formula C27H35BrFN5O3 and a molecular weight of 576.51 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171552417
Molecular FormulaC27H35BrFN5O3
Molecular Weight576.51 g/mol
Exact Mass575.19
IUPAC Nametert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1cc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(Br)cnc13)C2
InChIInChI=1S/C27H35BrFN5O3/c1-26(2,3)37-25(35)34-19-5-6-20(34)15-32(14-19)22-10-23(31-21-9-17(28)12-30-24(21)22)36-16-27-7-4-8-33(27)13-18(29)11-27/h9-10,12,18-20H,4-8,11,13-16H2,1-3H3/t18-,19-,20+,27+/m1/s1
InChIKeyQRLMDNOKCYUIHX-PFACBQEBSA-N
XLogP4.94
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
tert-butyl (1R,5S)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164904461
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 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-[7-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167467208
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
tert-butyl 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167510708
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 (1S,5R)-3-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222785
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
tert-butyl 3-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171552417) is tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1cc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(Br)cnc13)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QRLMDNOKCYUIHX-PFACBQEBSA-N. The full InChI is InChI=1S/C27H35BrFN5O3/c1-26(2,3)37-25(35)34-19-5-6-20(34)15-32(14-19)22-10-23(31-21-9-17(28)12-30-24(21)22)36-16-27-7-4-8-33(27)13-18(29)11-27/h9-10,12,18-20H,4-8,11,13-16H2,1-3H3/t18-,19-,20+,27+/m1/s1.
What are the key properties of tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 576.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[7-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,5-naphthyridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171552417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).