1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide

C21H25F2N9O4 — CID 70848461

IUPAC1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide
SMILESC=NN(/C=C\N)C[C@H]1CN(c2cc(F)c(N3CCN(C(=O)Nc4ccon4)CCN3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H25F2N9O4/c1-25-30(5-3-24)12-15-13-31(21(34)36-15)14-10-16(22)19(17(23)11-14)32-8-7-29(6-4-26-32)20(33)27-18-2-9-35-28-18/h2-3,5,9-11,15,26H,1,4,6-8,12-13,24H2,(H,27,28,33)/b5-3-/t15-/m0/s1
InChIKeyHHDYSPDNNKSUHA-QTLSWZBMSA-N
MW505.49 g/mol
LogP1.48
Rot. Bonds7

About 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide

1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide (PubChem CID 70848461) has the molecular formula C21H25F2N9O4 and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide.

Molecular Properties

Compound Name1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide
PubChem CID70848461
Molecular FormulaC21H25F2N9O4
Molecular Weight505.49 g/mol
Exact Mass505.20
IUPAC Name1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide
SMILESC=NN(/C=C\N)C[C@H]1CN(c2cc(F)c(N3CCN(C(=O)Nc4ccon4)CCN3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H25F2N9O4/c1-25-30(5-3-24)12-15-13-31(21(34)36-15)14-10-16(22)19(17(23)11-14)32-8-7-29(6-4-26-32)20(33)27-18-2-9-35-28-18/h2-3,5,9-11,15,26H,1,4,6-8,12-13,24H2,(H,27,28,33)/b5-3-/t15-/m0/s1
InChIKeyHHDYSPDNNKSUHA-QTLSWZBMSA-N
XLogP1.48
TPSA144.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide
CID 70887920
O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 25255047
(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25254107
pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate
CID 59531598
N-(1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 108811781
(3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate
CID 143785336
5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1,3-oxazolidin-2-one;ethane
CID 142997061
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 139995298
(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-[4-[[(Z)-2-aminoethenyl]amino]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 143043556
(5S)-3-[3,5-difluoro-4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 56928930
N-[1-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyrrolidin-3-yl]acetamide
CID 22014500

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide?
The IUPAC name of 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide (CID 70848461) is 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide.
What is the SMILES notation for 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide?
The canonical SMILES for 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide is C=NN(/C=C\N)C[C@H]1CN(c2cc(F)c(N3CCN(C(=O)Nc4ccon4)CCN3)c(F)c2)C(=O)O1.
What is the InChIKey of 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide?
The InChIKey is HHDYSPDNNKSUHA-QTLSWZBMSA-N. The full InChI is InChI=1S/C21H25F2N9O4/c1-25-30(5-3-24)12-15-13-31(21(34)36-15)14-10-16(22)19(17(23)11-14)32-8-7-29(6-4-26-32)20(33)27-18-2-9-35-28-18/h2-3,5,9-11,15,26H,1,4,6-8,12-13,24H2,(H,27,28,33)/b5-3-/t15-/m0/s1.
What are the key properties of 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide?
1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide has a molecular weight of 505.49 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide is sourced from PubChem (CID 70848461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).