N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide

C22H22F2N3O9P — CID 126731220

IUPACN-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide
SMILESCC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc5c(c4)OC4(CC4)O5)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C22H22F2N3O9P/c1-11(2)35-37(30)31-10-15-17(36-37)22(23,24)19(32-15)27-8-5-16(26-20(27)29)25-18(28)12-3-4-13-14(9-12)34-21(33-13)6-7-21/h3-5,8-9,11,15,17,19H,6-7,10H2,1-2H3,(H,25,26,28,29)/t15-,17-,19?,37?/m1/s1
InChIKeyYFDHWOCUNDBLFH-GPGXVCBMSA-N
MW541.40 g/mol
LogP3.24
Rot. Bonds5

About N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide

N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide (PubChem CID 126731220) has the molecular formula C22H22F2N3O9P and a molecular weight of 541.40 g/mol. Its IUPAC name is N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide
PubChem CID126731220
Molecular FormulaC22H22F2N3O9P
Molecular Weight541.40 g/mol
Exact Mass541.11
IUPAC NameN-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide
SMILESCC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc5c(c4)OC4(CC4)O5)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C22H22F2N3O9P/c1-11(2)35-37(30)31-10-15-17(36-37)22(23,24)19(32-15)27-8-5-16(26-20(27)29)25-18(28)12-3-4-13-14(9-12)34-21(33-13)6-7-21/h3-5,8-9,11,15,17,19H,6-7,10H2,1-2H3,(H,25,26,28,29)/t15-,17-,19?,37?/m1/s1
InChIKeyYFDHWOCUNDBLFH-GPGXVCBMSA-N
XLogP3.24
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide with MolForge

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Related Compounds

N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 126731213
N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide;N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 159207590
N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 126715336
1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one
CID 126736180
propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 157425243
1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 130211614
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 90428244
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 157055098
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
CID 165062159
N-[1-[(2R,4R,5R)-3,3-difluoro-4-methyl-5-propan-2-yloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66804490
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
CID 140703548

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide?
The IUPAC name of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide (CID 126731220) is N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide.
What is the SMILES notation for N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide?
The canonical SMILES for N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide is CC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc5c(c4)OC4(CC4)O5)nc3=O)C(F)(F)[C@@H]2O1.
What is the InChIKey of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide?
The InChIKey is YFDHWOCUNDBLFH-GPGXVCBMSA-N. The full InChI is InChI=1S/C22H22F2N3O9P/c1-11(2)35-37(30)31-10-15-17(36-37)22(23,24)19(32-15)27-8-5-16(26-20(27)29)25-18(28)12-3-4-13-14(9-12)34-21(33-13)6-7-21/h3-5,8-9,11,15,17,19H,6-7,10H2,1-2H3,(H,25,26,28,29)/t15-,17-,19?,37?/m1/s1.
What are the key properties of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide?
N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide has a molecular weight of 541.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-carboxamide is sourced from PubChem (CID 126731220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).