4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one

C29H28FN7O3 — CID 146564726

IUPAC4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
SMILESCN1CC2CC1CN2C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(O)NC3=O)c3cc(F)cc(c32)C1
InChIInChI=1S/C29H28FN7O3/c1-33-13-19-10-18(33)14-37(19)29(40)35-7-6-34-15-21(20-9-17(30)8-16(12-35)26(20)34)24-25(28(39)32-27(24)38)22-11-31-23-4-2-3-5-36(22)23/h2-5,8-9,11,15,18-19,28,39H,6-7,10,12-14H2,1H3,(H,32,38)
InChIKeyUGNQFJJXRKHHCH-UHFFFAOYSA-N
MW541.59 g/mol
LogP2.11
Rot. Bonds2

About 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one

4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one (PubChem CID 146564726) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
PubChem CID146564726
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Name4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
SMILESCN1CC2CC1CN2C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(O)NC3=O)c3cc(F)cc(c32)C1
InChIInChI=1S/C29H28FN7O3/c1-33-13-19-10-18(33)14-37(19)29(40)35-7-6-34-15-21(20-9-17(30)8-16(12-35)26(20)34)24-25(28(39)32-27(24)38)22-11-31-23-4-2-3-5-36(22)23/h2-5,8-9,11,15,18-19,28,39H,6-7,10,12-14H2,1H3,(H,32,38)
InChIKeyUGNQFJJXRKHHCH-UHFFFAOYSA-N
XLogP2.11
TPSA98.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one (CID 146564726) is 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one is CN1CC2CC1CN2C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(O)NC3=O)c3cc(F)cc(c32)C1.
What is the InChIKey of 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The InChIKey is UGNQFJJXRKHHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-33-13-19-10-18(33)14-37(19)29(40)35-7-6-34-15-21(20-9-17(30)8-16(12-35)26(20)34)24-25(28(39)32-27(24)38)22-11-31-23-4-2-3-5-36(22)23/h2-5,8-9,11,15,18-19,28,39H,6-7,10,12-14H2,1H3,(H,32,38).
What are the key properties of 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one has a molecular weight of 541.59 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 146564726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).