2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide

C24H27F2N9O3 — CID 70870447

IUPAC2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide
SMILESC=NN(/C=C\N)C[C@H]1CN(c2cc(F)c(N3CCN(C(=O)NCc4cccnc4)CC=N3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H27F2N9O3/c1-28-33(7-4-27)15-19-16-34(24(37)38-19)18-11-20(25)22(21(26)12-18)35-10-9-32(8-6-31-35)23(36)30-14-17-3-2-5-29-13-17/h2-7,11-13,19H,1,8-10,14-16,27H2,(H,30,36)/b7-4-/t19-/m0/s1
InChIKeyAZXQCQOXWPHQND-OCTSTCLRSA-N
MW527.54 g/mol
LogP2.05
Rot. Bonds8

About 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide

2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide (PubChem CID 70870447) has the molecular formula C24H27F2N9O3 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide
PubChem CID70870447
Molecular FormulaC24H27F2N9O3
Molecular Weight527.54 g/mol
Exact Mass527.22
IUPAC Name2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide
SMILESC=NN(/C=C\N)C[C@H]1CN(c2cc(F)c(N3CCN(C(=O)NCc4cccnc4)CC=N3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H27F2N9O3/c1-28-33(7-4-27)15-19-16-34(24(37)38-19)18-11-20(25)22(21(26)12-18)35-10-9-32(8-6-31-35)23(36)30-14-17-3-2-5-29-13-17/h2-7,11-13,19H,1,8-10,14-16,27H2,(H,30,36)/b7-4-/t19-/m0/s1
InChIKeyAZXQCQOXWPHQND-OCTSTCLRSA-N
XLogP2.05
TPSA131.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide?
The IUPAC name of 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide (CID 70870447) is 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide.
What is the SMILES notation for 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide?
The canonical SMILES for 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide is C=NN(/C=C\N)C[C@H]1CN(c2cc(F)c(N3CCN(C(=O)NCc4cccnc4)CC=N3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide?
The InChIKey is AZXQCQOXWPHQND-OCTSTCLRSA-N. The full InChI is InChI=1S/C24H27F2N9O3/c1-28-33(7-4-27)15-19-16-34(24(37)38-19)18-11-20(25)22(21(26)12-18)35-10-9-32(8-6-31-35)23(36)30-14-17-3-2-5-29-13-17/h2-7,11-13,19H,1,8-10,14-16,27H2,(H,30,36)/b7-4-/t19-/m0/s1.
What are the key properties of 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide?
2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(pyridin-3-ylmethyl)-4,6-dihydro-3H-1,2,5-triazepine-5-carboxamide is sourced from PubChem (CID 70870447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).