1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

C34H34FN4O7P — CID 140610582

IUPAC1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILES[C-]#[N+]CCOP1(=O)OC[C@@]2(CC)O[C@@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)[C@H](F)[C@@H]2O1
InChIInChI=1S/C34H34FN4O7P/c1-4-33-23-44-47(41,43-22-20-36-2)46-30(33)29(35)31(45-33)39-21-19-28(37-32(39)40)38-34(24-11-7-5-8-12-24,25-13-9-6-10-14-25)26-15-17-27(42-3)18-16-26/h5-19,21,29-31H,4,20,22-23H2,1,3H3,(H,37,38,40)/t29-,30+,31-,33-,47?/m1/s1
InChIKeyFCAFBLMDPSELBH-OSRMLCLESA-N
MW660.64 g/mol
LogP6.13
Rot. Bonds11

About 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (PubChem CID 140610582) has the molecular formula C34H34FN4O7P and a molecular weight of 660.64 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
PubChem CID140610582
Molecular FormulaC34H34FN4O7P
Molecular Weight660.64 g/mol
Exact Mass660.21
IUPAC Name1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILES[C-]#[N+]CCOP1(=O)OC[C@@]2(CC)O[C@@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)[C@H](F)[C@@H]2O1
InChIInChI=1S/C34H34FN4O7P/c1-4-33-23-44-47(41,43-22-20-36-2)46-30(33)29(35)31(45-33)39-21-19-28(37-32(39)40)38-34(24-11-7-5-8-12-24,25-13-9-6-10-14-25)26-15-17-27(42-3)18-16-26/h5-19,21,29-31H,4,20,22-23H2,1,3H3,(H,37,38,40)/t29-,30+,31-,33-,47?/m1/s1
InChIKeyFCAFBLMDPSELBH-OSRMLCLESA-N
XLogP6.13
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one with MolForge

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Related Compounds

[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
CID 134359679
ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate
CID 118983438
1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59335608
(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde
CID 87159478
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 175677943
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanide;cyclohexyl (2S)-2-[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-fluoro-4-hydroxy-8-oxo-8-phenoxy-1,9-dioxa-7-aza-8λ5-phosphaspiro[4.5]decan-7-yl]propanoate;1-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;methane
CID 160504687
N-[1-[(3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 25134283
N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124937495
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 172642353
N-[1-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 171699392
N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91668489

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (CID 140610582) is 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is [C-]#[N+]CCOP1(=O)OC[C@@]2(CC)O[C@@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)[C@H](F)[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The InChIKey is FCAFBLMDPSELBH-OSRMLCLESA-N. The full InChI is InChI=1S/C34H34FN4O7P/c1-4-33-23-44-47(41,43-22-20-36-2)46-30(33)29(35)31(45-33)39-21-19-28(37-32(39)40)38-34(24-11-7-5-8-12-24,25-13-9-6-10-14-25)26-15-17-27(42-3)18-16-26/h5-19,21,29-31H,4,20,22-23H2,1,3H3,(H,37,38,40)/t29-,30+,31-,33-,47?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one has a molecular weight of 660.64 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-4a-ethyl-7-fluoro-2-(2-isocyanoethoxy)-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is sourced from PubChem (CID 140610582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).