tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C23H27BrF2N4O2S — CID 177090673

IUPACtert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
SMILESCSc1nc2c3c(c(F)c(Br)c(F)c3n1)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H27BrF2N4O2S/c1-10-8-12-14-18(17(26)15(24)16(12)25)27-21(33-5)28-20(14)29-9-11-6-7-13(19(10)29)30(11)22(31)32-23(2,3)4/h10-11,13,19H,6-9H2,1-5H3/t10-,11+,13-,19-/m0/s1
InChIKeyPWCKVJBWIZUZOG-GCOBWHKUSA-N
MW541.46 g/mol
LogP5.54
Rot. Bonds1

About tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 177090673) has the molecular formula C23H27BrF2N4O2S and a molecular weight of 541.46 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
PubChem CID177090673
Molecular FormulaC23H27BrF2N4O2S
Molecular Weight541.46 g/mol
Exact Mass540.10
IUPAC Nametert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
SMILESCSc1nc2c3c(c(F)c(Br)c(F)c3n1)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H27BrF2N4O2S/c1-10-8-12-14-18(17(26)15(24)16(12)25)27-21(33-5)28-20(14)29-9-11-6-7-13(19(10)29)30(11)22(31)32-23(2,3)4/h10-11,13,19H,6-9H2,1-5H3/t10-,11+,13-,19-/m0/s1
InChIKeyPWCKVJBWIZUZOG-GCOBWHKUSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,7S)-13-chloro-9-ethyl-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 176778360
tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
CID 169315615
tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624406
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315237
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315258
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-prop-1-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315103
tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl (1S,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170363098
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315677
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate
CID 176724676
tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453891

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 177090673) is tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is CSc1nc2c3c(c(F)c(Br)c(F)c3n1)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The InChIKey is PWCKVJBWIZUZOG-GCOBWHKUSA-N. The full InChI is InChI=1S/C23H27BrF2N4O2S/c1-10-8-12-14-18(17(26)15(24)16(12)25)27-21(33-5)28-20(14)29-9-11-6-7-13(19(10)29)30(11)22(31)32-23(2,3)4/h10-11,13,19H,6-9H2,1-5H3/t10-,11+,13-,19-/m0/s1.
What are the key properties of tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 541.46 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 177090673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).