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

C20H20N4O2 — CID 57394160

IUPAC(4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@@H]1C
InChIInChI=1S/C20H20N4O2/c1-12-10-22-20(26)18-8-14-5-6-15(9-17(14)24(18)13(12)2)19(25)23-16-4-3-7-21-11-16/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,25)/t12-,13-/m1/s1
InChIKeyDUPMGAVJLVBVOW-CHWSQXEVSA-N
MW348.41 g/mol
LogP3.23
Rot. Bonds2

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

(4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57394160) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57394160
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@@H]1C
InChIInChI=1S/C20H20N4O2/c1-12-10-22-20(26)18-8-14-5-6-15(9-17(14)24(18)13(12)2)19(25)23-16-4-3-7-21-11-16/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,25)/t12-,13-/m1/s1
InChIKeyDUPMGAVJLVBVOW-CHWSQXEVSA-N
XLogP3.23
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of (4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57394160) is (4R,5R)-4,5-dimethyl-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 (4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for (4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@@H]1C.
What is the InChIKey of (4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is DUPMGAVJLVBVOW-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12-10-22-20(26)18-8-14-5-6-15(9-17(14)24(18)13(12)2)19(25)23-16-4-3-7-21-11-16/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,25)/t12-,13-/m1/s1.
What are the key properties of (4R,5R)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
(4R,5R)-4,5-dimethyl-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 348.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dimethyl-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 57394160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).