tert-butyl N-[(11R)-4-fluoro-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

C23H27FN6O4 — CID 155114641

IUPACtert-butyl N-[(11R)-4-fluoro-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
SMILESC[C@@H]1COCc2ccc(F)c(c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1
InChIInChI=1S/C23H27FN6O4/c1-13-11-33-12-14-6-7-16(24)17(8-14)27-18-9-19(29(5)22(32)34-23(2,3)4)30-20(28-18)15(10-25-30)21(31)26-13/h6-10,13H,11-12H2,1-5H3,(H,26,31)(H,27,28)/t13-/m1/s1
InChIKeyDNAKWXQNFJLLOS-CYBMUJFWSA-N
MW470.51 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl N-[(11R)-4-fluoro-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)-4-fluoro-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 155114641) has the molecular formula C23H27FN6O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is tert-butyl N-[(11R)-4-fluoro-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)-4-fluoro-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 CID155114641
Molecular FormulaC23H27FN6O4
Molecular Weight470.51 g/mol
Exact Mass470.21
IUPAC Nametert-butyl N-[(11R)-4-fluoro-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
SMILESC[C@@H]1COCc2ccc(F)c(c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1
InChIInChI=1S/C23H27FN6O4/c1-13-11-33-12-14-6-7-16(24)17(8-14)27-18-9-19(29(5)22(32)34-23(2,3)4)30-20(28-18)15(10-25-30)21(31)26-13/h6-10,13H,11-12H2,1-5H3,(H,26,31)(H,27,28)/t13-/m1/s1
InChIKeyDNAKWXQNFJLLOS-CYBMUJFWSA-N
XLogP3.63
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(11R)-4-fluoro-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)-4-fluoro-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)-4-fluoro-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 155114641) is tert-butyl N-[(11R)-4-fluoro-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)-4-fluoro-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)-4-fluoro-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 C[C@@H]1COCc2ccc(F)c(c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1.
What is the InChIKey of tert-butyl N-[(11R)-4-fluoro-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 DNAKWXQNFJLLOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27FN6O4/c1-13-11-33-12-14-6-7-16(24)17(8-14)27-18-9-19(29(5)22(32)34-23(2,3)4)30-20(28-18)15(10-25-30)21(31)26-13/h6-10,13H,11-12H2,1-5H3,(H,26,31)(H,27,28)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(11R)-4-fluoro-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)-4-fluoro-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 470.51 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11R)-4-fluoro-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 155114641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).