5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C19H18N4O2 — CID 57401161

IUPAC5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCC1CCNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIInChI=1S/C19H18N4O2/c1-12-6-8-21-19(25)17-9-13-4-5-14(10-16(13)23(12)17)18(24)22-15-3-2-7-20-11-15/h2-5,7,9-12H,6,8H2,1H3,(H,21,25)(H,22,24)
InChIKeyWXEZWMNXEPCNCY-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.98
Rot. Bonds2

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

5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57401161) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound Name5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57401161
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCC1CCNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIInChI=1S/C19H18N4O2/c1-12-6-8-21-19(25)17-9-13-4-5-14(10-16(13)23(12)17)18(24)22-15-3-2-7-20-11-15/h2-5,7,9-12H,6,8H2,1H3,(H,21,25)(H,22,24)
InChIKeyWXEZWMNXEPCNCY-UHFFFAOYSA-N
XLogP2.98
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57401161) is 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is CC1CCNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21.
What is the InChIKey of 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is WXEZWMNXEPCNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-6-8-21-19(25)17-9-13-4-5-14(10-16(13)23(12)17)18(24)22-15-3-2-7-20-11-15/h2-5,7,9-12H,6,8H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57401161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).