3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide

C22H25N4O7P — CID 163652644

IUPAC3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2cc3c(cc2[N+](=O)[O-])OCC[C@H]3OP(=O)(N2CC2)N2CC2)c1
InChIInChI=1S/C22H25N4O7P/c1-23(2)22(27)15-4-3-5-16(12-15)32-21-13-17-19(6-11-31-20(17)14-18(21)26(28)29)33-34(30,24-7-8-24)25-9-10-25/h3-5,12-14,19H,6-11H2,1-2H3/t19-/m1/s1
InChIKeyINNOXFJKADPMPF-LJQANCHMSA-N
MW488.44 g/mol
LogP3.67
Rot. Bonds8

About 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide

3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 163652644) has the molecular formula C22H25N4O7P and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide
PubChem CID163652644
Molecular FormulaC22H25N4O7P
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2cc3c(cc2[N+](=O)[O-])OCC[C@H]3OP(=O)(N2CC2)N2CC2)c1
InChIInChI=1S/C22H25N4O7P/c1-23(2)22(27)15-4-3-5-16(12-15)32-21-13-17-19(6-11-31-20(17)14-18(21)26(28)29)33-34(30,24-7-8-24)25-9-10-25/h3-5,12-14,19H,6-11H2,1-2H3/t19-/m1/s1
InChIKeyINNOXFJKADPMPF-LJQANCHMSA-N
XLogP3.67
TPSA114.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide
CID 176899869
CID 163889429
CID 163889429
3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 171449721
4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone
CID 163913000
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
3-(5-acetyl-2-nitrophenoxy)-N,N-dimethylbenzamide;3-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-[5-[1-bis(2-bromoethylamino)phosphoryloxyethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;3-hydroxy-N,N-dimethylbenzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;oxosilver;silver
CID 165083234
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide
CID 164842806
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide (CID 163652644) is 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Oc2cc3c(cc2[N+](=O)[O-])OCC[C@H]3OP(=O)(N2CC2)N2CC2)c1.
What is the InChIKey of 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is INNOXFJKADPMPF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N4O7P/c1-23(2)22(27)15-4-3-5-16(12-15)32-21-13-17-19(6-11-31-20(17)14-18(21)26(28)29)33-34(30,24-7-8-24)25-9-10-25/h3-5,12-14,19H,6-11H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide?
3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 488.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 163652644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).