10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

C29H25F2N7O3 — CID 135275019

IUPAC10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILESN#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1)cn3CCN(C(=O)N1CCOCC(F)(F)C1)C2
InChIInChI=1S/C29H25F2N7O3/c30-29(31)16-37(7-8-41-17-29)28(40)36-6-5-35-15-22(20-10-18(11-32)9-19(14-36)26(20)35)21-12-34-27(39)25(21)23-13-33-24-3-1-2-4-38(23)24/h1-4,9-10,13,15H,5-8,12,14,16-17H2,(H,34,39)
InChIKeyDBEXVXPBNBBPTR-UHFFFAOYSA-N
MW557.56 g/mol
LogP3.10
Rot. Bonds2

About 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (PubChem CID 135275019) has the molecular formula C29H25F2N7O3 and a molecular weight of 557.56 g/mol. Its IUPAC name is 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

Molecular Properties

Compound Name10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
PubChem CID135275019
Molecular FormulaC29H25F2N7O3
Molecular Weight557.56 g/mol
Exact Mass557.20
IUPAC Name10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILESN#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1)cn3CCN(C(=O)N1CCOCC(F)(F)C1)C2
InChIInChI=1S/C29H25F2N7O3/c30-29(31)16-37(7-8-41-17-29)28(40)36-6-5-35-15-22(20-10-18(11-32)9-19(14-36)26(20)35)21-12-34-27(39)25(21)23-13-33-24-3-1-2-4-38(23)24/h1-4,9-10,13,15H,5-8,12,14,16-17H2,(H,34,39)
InChIKeyDBEXVXPBNBBPTR-UHFFFAOYSA-N
XLogP3.10
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The IUPAC name of 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (CID 135275019) is 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.
What is the SMILES notation for 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The canonical SMILES for 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1)cn3CCN(C(=O)N1CCOCC(F)(F)C1)C2.
What is the InChIKey of 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The InChIKey is DBEXVXPBNBBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O3/c30-29(31)16-37(7-8-41-17-29)28(40)36-6-5-35-15-22(20-10-18(11-32)9-19(14-36)26(20)35)21-12-34-27(39)25(21)23-13-33-24-3-1-2-4-38(23)24/h1-4,9-10,13,15H,5-8,12,14,16-17H2,(H,34,39).
What are the key properties of 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile has a molecular weight of 557.56 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is sourced from PubChem (CID 135275019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).