N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide

C28H30FN5O4 — CID 90645930

IUPACN-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2(F)CC2)c1=O
InChIInChI=1S/C28H30FN5O4/c1-27(2)12-16-11-21-25(37)34(9-8-33(21)22(16)13-27)23-19(15-35)18(4-7-30-23)17-10-20(24(36)32(3)14-17)31-26(38)28(29)5-6-28/h4,7,10-11,14,35H,5-6,8-9,12-13,15H2,1-3H3,(H,31,38)
InChIKeySVMYLPACUPIMQB-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.97
Rot. Bonds5

About N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide

N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 90645930) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID90645930
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC NameN-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2(F)CC2)c1=O
InChIInChI=1S/C28H30FN5O4/c1-27(2)12-16-11-21-25(37)34(9-8-33(21)22(16)13-27)23-19(15-35)18(4-7-30-23)17-10-20(24(36)32(3)14-17)31-26(38)28(29)5-6-28/h4,7,10-11,14,35H,5-6,8-9,12-13,15H2,1-3H3,(H,31,38)
InChIKeySVMYLPACUPIMQB-UHFFFAOYSA-N
XLogP2.97
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide (CID 90645930) is N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide is Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2(F)CC2)c1=O.
What is the InChIKey of N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is SVMYLPACUPIMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-27(2)12-16-11-21-25(37)34(9-8-33(21)22(16)13-27)23-19(15-35)18(4-7-30-23)17-10-20(24(36)32(3)14-17)31-26(38)28(29)5-6-28/h4,7,10-11,14,35H,5-6,8-9,12-13,15H2,1-3H3,(H,31,38).
What are the key properties of N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide?
N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 90645930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).