N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C21H20N6O2 — CID 57400430

IUPACN-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21
InChIInChI=1S/C21H20N6O2/c1-2-26-18-15(5-3-8-22-18)24-21(26)25-19(28)14-7-6-13-11-17-20(29)23-9-4-10-27(17)16(13)12-14/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyWMGGYIKBPUVPFM-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.79
Rot. Bonds3

About N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57400430) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57400430
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21
InChIInChI=1S/C21H20N6O2/c1-2-26-18-15(5-3-8-22-18)24-21(26)25-19(28)14-7-6-13-11-17-20(29)23-9-4-10-27(17)16(13)12-14/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyWMGGYIKBPUVPFM-UHFFFAOYSA-N
XLogP2.79
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57400430) is N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21.
What is the InChIKey of N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is WMGGYIKBPUVPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-2-26-18-15(5-3-8-22-18)24-21(26)25-19(28)14-7-6-13-11-17-20(29)23-9-4-10-27(17)16(13)12-14/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,23,29)(H,24,25,28).
What are the key properties of N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylimidazo[4,5-b]pyridin-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57400430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).