tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

C30H30ClFN4O4 — CID 58092201

IUPACtert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)C1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClFN4O4/c1-30(2,3)40-29(38)36-19-7-9-23(36)27-21-8-10-25(33-28(21)34(4)24(27)14-19)35-12-11-20(15-26(35)37)39-16-17-5-6-18(31)13-22(17)32/h5-6,8,10-13,15,19,23H,7,9,14,16H2,1-4H3
InChIKeyCRWXXLTVXKCNAB-UHFFFAOYSA-N
MW565.05 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (PubChem CID 58092201) has the molecular formula C30H30ClFN4O4 and a molecular weight of 565.05 g/mol. Its IUPAC name is tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
PubChem CID58092201
Molecular FormulaC30H30ClFN4O4
Molecular Weight565.05 g/mol
Exact Mass564.19
IUPAC Nametert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)C1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClFN4O4/c1-30(2,3)40-29(38)36-19-7-9-23(36)27-21-8-10-25(33-28(21)34(4)24(27)14-19)35-12-11-20(15-26(35)37)39-16-17-5-6-18(31)13-22(17)32/h5-6,8,10-13,15,19,23H,7,9,14,16H2,1-4H3
InChIKeyCRWXXLTVXKCNAB-UHFFFAOYSA-N
XLogP6.09
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The IUPAC name of tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (CID 58092201) is tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)C1CCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The InChIKey is CRWXXLTVXKCNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O4/c1-30(2,3)40-29(38)36-19-7-9-23(36)27-21-8-10-25(33-28(21)34(4)24(27)14-19)35-12-11-20(15-26(35)37)39-16-17-5-6-18(31)13-22(17)32/h5-6,8,10-13,15,19,23H,7,9,14,16H2,1-4H3.
What are the key properties of tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate has a molecular weight of 565.05 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is sourced from PubChem (CID 58092201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).