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

C23H26F2N3O8P — CID 126731213

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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc5c(c4)CCC(C)O5)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C23H26F2N3O8P/c1-12(2)35-37(31)32-11-17-19(36-37)23(24,25)21(34-17)28-9-8-18(27-22(28)30)26-20(29)15-6-7-16-14(10-15)5-4-13(3)33-16/h6-10,12-13,17,19,21H,4-5,11H2,1-3H3,(H,26,27,29,30)/t13?,17-,19-,21?,37?/m1/s1
InChIKeyJCUREYBEPUTZHL-XBNMBIOHSA-N
MW541.44 g/mol
LogP3.69
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]-2-methyl-3,4-dihydro-2H-chromene-6-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 (PubChem CID 126731213) has the molecular formula C23H26F2N3O8P and a molecular weight of 541.44 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]-2-methyl-3,4-dihydro-2H-chromene-6-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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID126731213
Molecular FormulaC23H26F2N3O8P
Molecular Weight541.44 g/mol
Exact Mass541.14
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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc5c(c4)CCC(C)O5)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C23H26F2N3O8P/c1-12(2)35-37(31)32-11-17-19(36-37)23(24,25)21(34-17)28-9-8-18(27-22(28)30)26-20(29)15-6-7-16-14(10-15)5-4-13(3)33-16/h6-10,12-13,17,19,21H,4-5,11H2,1-3H3,(H,26,27,29,30)/t13?,17-,19-,21?,37?/m1/s1
InChIKeyJCUREYBEPUTZHL-XBNMBIOHSA-N
XLogP3.69
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide with MolForge

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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]-2-methyl-3,4-dihydro-2H-chromene-6-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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide (CID 126731213) 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]-2-methyl-3,4-dihydro-2H-chromene-6-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]-2-methyl-3,4-dihydro-2H-chromene-6-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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide is CC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc5c(c4)CCC(C)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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is JCUREYBEPUTZHL-XBNMBIOHSA-N. The full InChI is InChI=1S/C23H26F2N3O8P/c1-12(2)35-37(31)32-11-17-19(36-37)23(24,25)21(34-17)28-9-8-18(27-22(28)30)26-20(29)15-6-7-16-14(10-15)5-4-13(3)33-16/h6-10,12-13,17,19,21H,4-5,11H2,1-3H3,(H,26,27,29,30)/t13?,17-,19-,21?,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]-2-methyl-3,4-dihydro-2H-chromene-6-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 has a molecular weight of 541.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 126731213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).