N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

C41H34FN9O5 — CID 166897776

IUPACN-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESO=C(CCCn1c(=O)c2cccn2c2cnccc21)Nc1cccc(OCc2cc3c(cn2)CCN3C(=O)CCn2c(=O)c3ccnn3c3ccc(F)cc32)c1
InChIInChI=1S/C41H34FN9O5/c42-27-8-9-32-36(20-27)50(41(55)34-11-15-45-51(32)34)19-13-39(53)48-18-12-26-23-44-29(22-35(26)48)25-56-30-5-1-4-28(21-30)46-38(52)7-3-17-49-31-10-14-43-24-37(31)47-16-2-6-33(47)40(49)54/h1-2,4-6,8-11,14-16,20-24H,3,7,12-13,17-19,25H2,(H,46,52)
InChIKeyHCMLMISUGBQPLD-UHFFFAOYSA-N
MW751.78 g/mol
LogP5.12
Rot. Bonds11

About N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (PubChem CID 166897776) has the molecular formula C41H34FN9O5 and a molecular weight of 751.78 g/mol. Its IUPAC name is N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.

Molecular Properties

Compound NameN-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
PubChem CID166897776
Molecular FormulaC41H34FN9O5
Molecular Weight751.78 g/mol
Exact Mass751.27
IUPAC NameN-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESO=C(CCCn1c(=O)c2cccn2c2cnccc21)Nc1cccc(OCc2cc3c(cn2)CCN3C(=O)CCn2c(=O)c3ccnn3c3ccc(F)cc32)c1
InChIInChI=1S/C41H34FN9O5/c42-27-8-9-32-36(20-27)50(41(55)34-11-15-45-51(32)34)19-13-39(53)48-18-12-26-23-44-29(22-35(26)48)25-56-30-5-1-4-28(21-30)46-38(52)7-3-17-49-31-10-14-43-24-37(31)47-16-2-6-33(47)40(49)54/h1-2,4-6,8-11,14-16,20-24H,3,7,12-13,17-19,25H2,(H,46,52)
InChIKeyHCMLMISUGBQPLD-UHFFFAOYSA-N
XLogP5.12
TPSA150.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The IUPAC name of N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (CID 166897776) is N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.
What is the SMILES notation for N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The canonical SMILES for N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is O=C(CCCn1c(=O)c2cccn2c2cnccc21)Nc1cccc(OCc2cc3c(cn2)CCN3C(=O)CCn2c(=O)c3ccnn3c3ccc(F)cc32)c1.
What is the InChIKey of N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The InChIKey is HCMLMISUGBQPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34FN9O5/c42-27-8-9-32-36(20-27)50(41(55)34-11-15-45-51(32)34)19-13-39(53)48-18-12-26-23-44-29(22-35(26)48)25-56-30-5-1-4-28(21-30)46-38(52)7-3-17-49-31-10-14-43-24-37(31)47-16-2-6-33(47)40(49)54/h1-2,4-6,8-11,14-16,20-24H,3,7,12-13,17-19,25H2,(H,46,52).
What are the key properties of N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide has a molecular weight of 751.78 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[3-(7-fluoro-4-oxopyrazolo[1,5-a]quinoxalin-5-yl)propanoyl]-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl]methoxy]phenyl]-4-(7-oxo-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is sourced from PubChem (CID 166897776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).