tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C28H35BrFN5O5 — CID 167195723

IUPACtert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1COc3cc(Br)c(F)c4nc(OCC5(CN6CCOCC6)CC5)nc(c34)N21
InChIInChI=1S/C28H35BrFN5O5/c1-27(2,3)40-26(36)34-12-16-10-18(34)19-13-38-20-11-17(29)22(30)23-21(20)24(35(16)19)32-25(31-23)39-15-28(4-5-28)14-33-6-8-37-9-7-33/h11,16,18-19H,4-10,12-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeySLAFIYTXESCLTE-WDSOQIARSA-N
MW620.52 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 167195723) has the molecular formula C28H35BrFN5O5 and a molecular weight of 620.52 g/mol. Its IUPAC name is tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID167195723
Molecular FormulaC28H35BrFN5O5
Molecular Weight620.52 g/mol
Exact Mass619.18
IUPAC Nametert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1COc3cc(Br)c(F)c4nc(OCC5(CN6CCOCC6)CC5)nc(c34)N21
InChIInChI=1S/C28H35BrFN5O5/c1-27(2,3)40-26(36)34-12-16-10-18(34)19-13-38-20-11-17(29)22(30)23-21(20)24(35(16)19)32-25(31-23)39-15-28(4-5-28)14-33-6-8-37-9-7-33/h11,16,18-19H,4-10,12-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeySLAFIYTXESCLTE-WDSOQIARSA-N
XLogP3.98
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926095
tert-butyl 3-[7-bromo-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-prop-1-en-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926019
tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624113
tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 164943217
tert-butyl 3-[6-chloro-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926285
tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769665
tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 165123664
tert-butyl 3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168987551
4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 171769881
tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178018505
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
tert-butyl (1R,5S)-3-[6,8-difluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175974492

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 167195723) is tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1COc3cc(Br)c(F)c4nc(OCC5(CN6CCOCC6)CC5)nc(c34)N21.
What is the InChIKey of tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is SLAFIYTXESCLTE-WDSOQIARSA-N. The full InChI is InChI=1S/C28H35BrFN5O5/c1-27(2,3)40-26(36)34-12-16-10-18(34)19-13-38-20-11-17(29)22(30)23-21(20)24(35(16)19)32-25(31-23)39-15-28(4-5-28)14-33-6-8-37-9-7-33/h11,16,18-19H,4-10,12-15H2,1-3H3/t16-,18-,19-/m0/s1.
What are the key properties of tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 620.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S,7R)-12-bromo-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 167195723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).