N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide

C25H25N5O5 — CID 42397869

IUPACN-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2
InChIInChI=1S/C25H25N5O5/c1-15(2)22(26-24(32)16-8-12-34-14-16)23-28-27-21-7-9-29(10-11-30(21)23)25(33)20-13-18(31)17-5-3-4-6-19(17)35-20/h3-6,8,12-15,22H,7,9-11H2,1-2H3,(H,26,32)/t22-/m1/s1
InChIKeyFFLAOTMXSDIVIZ-JOCHJYFZSA-N
MW475.51 g/mol
LogP2.80
Rot. Bonds5

About N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide

N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide (PubChem CID 42397869) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
PubChem CID42397869
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC NameN-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2
InChIInChI=1S/C25H25N5O5/c1-15(2)22(26-24(32)16-8-12-34-14-16)23-28-27-21-7-9-29(10-11-30(21)23)25(33)20-13-18(31)17-5-3-4-6-19(17)35-20/h3-6,8,12-15,22H,7,9-11H2,1-2H3,(H,26,32)/t22-/m1/s1
InChIKeyFFLAOTMXSDIVIZ-JOCHJYFZSA-N
XLogP2.80
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(1R)-1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42376529
N-[1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45221571
N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
CID 42364175
N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
CID 42359186
N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
CID 45211140
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 42362956
N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 42341245
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-4-one
CID 122334648
N-[2-methyl-1-[7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45166451
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?
The IUPAC name of N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide (CID 42397869) is N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide is CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2.
What is the InChIKey of N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?
The InChIKey is FFLAOTMXSDIVIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-15(2)22(26-24(32)16-8-12-34-14-16)23-28-27-21-7-9-29(10-11-30(21)23)25(33)20-13-18(31)17-5-3-4-6-19(17)35-20/h3-6,8,12-15,22H,7,9-11H2,1-2H3,(H,26,32)/t22-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide?
N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide is sourced from PubChem (CID 42397869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).