tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate

C24H29FN6O5 — CID 155114825

IUPACtert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
SMILESCOc1c(F)cc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n1)C(=O)N[C@H](C)COC2
InChIInChI=1S/C24H29FN6O5/c1-13-11-35-12-14-7-16(25)20(34-6)17(8-14)28-18-9-19(30(5)23(33)36-24(2,3)4)31-21(29-18)15(10-26-31)22(32)27-13/h7-10,13H,11-12H2,1-6H3,(H,27,32)(H,28,29)/t13-/m1/s1
InChIKeyQYBUMFOVOCQING-CYBMUJFWSA-N
MW500.53 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate

tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate (PubChem CID 155114825) has the molecular formula C24H29FN6O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
PubChem CID155114825
Molecular FormulaC24H29FN6O5
Molecular Weight500.53 g/mol
Exact Mass500.22
IUPAC Nametert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
SMILESCOc1c(F)cc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n1)C(=O)N[C@H](C)COC2
InChIInChI=1S/C24H29FN6O5/c1-13-11-35-12-14-7-16(25)20(34-6)17(8-14)28-18-9-19(30(5)23(33)36-24(2,3)4)31-21(29-18)15(10-26-31)22(32)27-13/h7-10,13H,11-12H2,1-6H3,(H,27,32)(H,28,29)/t13-/m1/s1
InChIKeyQYBUMFOVOCQING-CYBMUJFWSA-N
XLogP3.64
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate (CID 155114825) is tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate is COc1c(F)cc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n1)C(=O)N[C@H](C)COC2.
What is the InChIKey of tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate?
The InChIKey is QYBUMFOVOCQING-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H29FN6O5/c1-13-11-35-12-14-7-16(25)20(34-6)17(8-14)28-18-9-19(30(5)23(33)36-24(2,3)4)31-21(29-18)15(10-26-31)22(32)27-13/h7-10,13H,11-12H2,1-6H3,(H,27,32)(H,28,29)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate?
tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate has a molecular weight of 500.53 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate is sourced from PubChem (CID 155114825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).