1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide

C29H30FN5O5 — CID 71040773

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(N4C=C(C(N)=O)C5C=CC(C(O)CO)=NC54)c3CO)ncc2c1
InChIInChI=1S/C29H30FN5O5/c1-29(2,3)16-9-15-11-32-35(28(40)25(15)20(30)10-16)23-6-4-5-22(19(23)13-36)34-12-18(26(31)39)17-7-8-21(24(38)14-37)33-27(17)34/h4-12,17,24,27,36-38H,13-14H2,1-3H3,(H2,31,39)
InChIKeyALHSCWCXQKLUNS-UHFFFAOYSA-N
MW547.59 g/mol
LogP1.81
Rot. Bonds6

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 71040773) has the molecular formula C29H30FN5O5 and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID71040773
Molecular FormulaC29H30FN5O5
Molecular Weight547.59 g/mol
Exact Mass547.22
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(N4C=C(C(N)=O)C5C=CC(C(O)CO)=NC54)c3CO)ncc2c1
InChIInChI=1S/C29H30FN5O5/c1-29(2,3)16-9-15-11-32-35(28(40)25(15)20(30)10-16)23-6-4-5-22(19(23)13-36)34-12-18(26(31)39)17-7-8-21(24(38)14-37)33-27(17)34/h4-12,17,24,27,36-38H,13-14H2,1-3H3,(H2,31,39)
InChIKeyALHSCWCXQKLUNS-UHFFFAOYSA-N
XLogP1.81
TPSA154.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide (CID 71040773) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(N4C=C(C(N)=O)C5C=CC(C(O)CO)=NC54)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ALHSCWCXQKLUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5/c1-29(2,3)16-9-15-11-32-35(28(40)25(15)20(30)10-16)23-6-4-5-22(19(23)13-36)34-12-18(26(31)39)17-7-8-21(24(38)14-37)33-27(17)34/h4-12,17,24,27,36-38H,13-14H2,1-3H3,(H2,31,39).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 71040773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).