tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate

C22H24ClFN4O3 — CID 167196692

IUPACtert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate
SMILESCc1cc2c3c(nc(Cl)nc3c1F)N1CC3CC4(C(=O)OC(C)(C)C)C[C@@H]([C@H]1CO2)N34
InChIInChI=1S/C22H24ClFN4O3/c1-10-5-14-15-17(16(10)24)25-20(23)26-18(15)27-8-11-6-22(19(29)31-21(2,3)4)7-12(28(11)22)13(27)9-30-14/h5,11-13H,6-9H2,1-4H3/t11?,12-,13+,22?/m0/s1
InChIKeyGBGGIXWSVFXHRQ-KEIKVZLLSA-N
MW446.91 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate

tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate (PubChem CID 167196692) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate
PubChem CID167196692
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC Nametert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate
SMILESCc1cc2c3c(nc(Cl)nc3c1F)N1CC3CC4(C(=O)OC(C)(C)C)C[C@@H]([C@H]1CO2)N34
InChIInChI=1S/C22H24ClFN4O3/c1-10-5-14-15-17(16(10)24)25-20(23)26-18(15)27-8-11-6-22(19(29)31-21(2,3)4)7-12(28(11)22)13(27)9-30-14/h5,11-13H,6-9H2,1-4H3/t11?,12-,13+,22?/m0/s1
InChIKeyGBGGIXWSVFXHRQ-KEIKVZLLSA-N
XLogP3.24
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate?
The IUPAC name of tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate (CID 167196692) is tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate.
What is the SMILES notation for tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate?
The canonical SMILES for tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate is Cc1cc2c3c(nc(Cl)nc3c1F)N1CC3CC4(C(=O)OC(C)(C)C)C[C@@H]([C@H]1CO2)N34.
What is the InChIKey of tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate?
The InChIKey is GBGGIXWSVFXHRQ-KEIKVZLLSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-10-5-14-15-17(16(10)24)25-20(23)26-18(15)27-8-11-6-22(19(29)31-21(2,3)4)7-12(28(11)22)13(27)9-30-14/h5,11-13H,6-9H2,1-4H3/t11?,12-,13+,22?/m0/s1.
What are the key properties of tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate?
tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate is sourced from PubChem (CID 167196692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).