[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C29H29FN8O4 — CID 86684067

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cnnn3C)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C29H29FN8O4/c1-16(39)42-15-21-20(18-10-23(27(40)36(5)14-18)34-24-13-32-35-37(24)6)7-8-31-26(21)38-28(41)25-17(12-33-38)9-19(11-22(25)30)29(2,3)4/h7-14,34H,15H2,1-6H3
InChIKeyYNDCTIBCMKYMQB-UHFFFAOYSA-N
MW572.60 g/mol
LogP3.52
Rot. Bonds6

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684067) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684067
Molecular FormulaC29H29FN8O4
Molecular Weight572.60 g/mol
Exact Mass572.23
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cnnn3C)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C29H29FN8O4/c1-16(39)42-15-21-20(18-10-23(27(40)36(5)14-18)34-24-13-32-35-37(24)6)7-8-31-26(21)38-28(41)25-17(12-33-38)9-19(11-22(25)30)29(2,3)4/h7-14,34H,15H2,1-6H3
InChIKeyYNDCTIBCMKYMQB-UHFFFAOYSA-N
XLogP3.52
TPSA138.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684067) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cnnn3C)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is YNDCTIBCMKYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-16(39)42-15-21-20(18-10-23(27(40)36(5)14-18)34-24-13-32-35-37(24)6)7-8-31-26(21)38-28(41)25-17(12-33-38)9-19(11-22(25)30)29(2,3)4/h7-14,34H,15H2,1-6H3.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 572.60 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).