tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid

C27H34FN7O3S — CID 67280808

IUPACtert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(C)(C)C)nc42)SCC(CCN2CC(F)C2)=C3)c1C
InChIInChI=1S/C27H34FN7O3S/c1-15-10-29-20(16(2)22(15)38-6)13-34-23-21-19(32-34)9-17(7-8-33-11-18(28)12-33)14-39-24(21)31-25(30-23)35(26(36)37)27(3,4)5/h9-10,18H,7-8,11-14H2,1-6H3,(H,36,37)
InChIKeyXZJQVBXMLGHSKG-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid

tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid (PubChem CID 67280808) has the molecular formula C27H34FN7O3S and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid
PubChem CID67280808
Molecular FormulaC27H34FN7O3S
Molecular Weight555.68 g/mol
Exact Mass555.24
IUPAC Nametert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(C)(C)C)nc42)SCC(CCN2CC(F)C2)=C3)c1C
InChIInChI=1S/C27H34FN7O3S/c1-15-10-29-20(16(2)22(15)38-6)13-34-23-21-19(32-34)9-17(7-8-33-11-18(28)12-33)14-39-24(21)31-25(30-23)35(26(36)37)27(3,4)5/h9-10,18H,7-8,11-14H2,1-6H3,(H,36,37)
InChIKeyXZJQVBXMLGHSKG-UHFFFAOYSA-N
XLogP4.71
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
The IUPAC name of tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid (CID 67280808) is tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
The canonical SMILES for tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid is COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(C)(C)C)nc42)SCC(CCN2CC(F)C2)=C3)c1C.
What is the InChIKey of tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
The InChIKey is XZJQVBXMLGHSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O3S/c1-15-10-29-20(16(2)22(15)38-6)13-34-23-21-19(32-34)9-17(7-8-33-11-18(28)12-33)14-39-24(21)31-25(30-23)35(26(36)37)27(3,4)5/h9-10,18H,7-8,11-14H2,1-6H3,(H,36,37).
What are the key properties of tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid has a molecular weight of 555.68 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[11-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid is sourced from PubChem (CID 67280808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).