[difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde

C49H62F2N7O9PS — CID 178116078

IUPAC[difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde
SMILESCC(C)C.CC1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C1.O=C(NCC(=O)N1CCCC1)c1cc2cc(C(F)(F)P(O)O)ccc2s1.O=CN1CCOC(c2ccccc2)C1
InChIInChI=1S/C18H22N4O3.C16H17F2N2O4PS.C11H13NO2.C4H10/c1-11-8-21(9-11)10-12-3-4-13-15(7-12)20(2)18(25)22(13)14-5-6-16(23)19-17(14)24;17-16(18,25(23)24)11-3-4-12-10(7-11)8-13(26-12)15(22)19-9-14(21)20-5-1-2-6-20;13-9-12-6-7-14-11(8-12)10-4-2-1-3-5-10;1-4(2)3/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,19,23,24);3-4,7-8,23-24H,1-2,5-6,9H2,(H,19,22);1-5,9,11H,6-8H2;4H,1-3H3
InChIKeySCOYXEVOWXMHCX-UHFFFAOYSA-N
MW994.11 g/mol
LogP6.25
Rot. Bonds10

About [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde

[difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde (PubChem CID 178116078) has the molecular formula C49H62F2N7O9PS and a molecular weight of 994.11 g/mol. Its IUPAC name is [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde.

Molecular Properties

Compound Name[difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde
PubChem CID178116078
Molecular FormulaC49H62F2N7O9PS
Molecular Weight994.11 g/mol
Exact Mass993.40
IUPAC Name[difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde
SMILESCC(C)C.CC1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C1.O=C(NCC(=O)N1CCCC1)c1cc2cc(C(F)(F)P(O)O)ccc2s1.O=CN1CCOC(c2ccccc2)C1
InChIInChI=1S/C18H22N4O3.C16H17F2N2O4PS.C11H13NO2.C4H10/c1-11-8-21(9-11)10-12-3-4-13-15(7-12)20(2)18(25)22(13)14-5-6-16(23)19-17(14)24;17-16(18,25(23)24)11-3-4-12-10(7-11)8-13(26-12)15(22)19-9-14(21)20-5-1-2-6-20;13-9-12-6-7-14-11(8-12)10-4-2-1-3-5-10;1-4(2)3/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,19,23,24);3-4,7-8,23-24H,1-2,5-6,9H2,(H,19,22);1-5,9,11H,6-8H2;4H,1-3H3
InChIKeySCOYXEVOWXMHCX-UHFFFAOYSA-N
XLogP6.25
TPSA195.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.11
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde?
The IUPAC name of [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde (CID 178116078) is [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde.
What is the SMILES notation for [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde?
The canonical SMILES for [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde is CC(C)C.CC1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C1.O=C(NCC(=O)N1CCCC1)c1cc2cc(C(F)(F)P(O)O)ccc2s1.O=CN1CCOC(c2ccccc2)C1.
What is the InChIKey of [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde?
The InChIKey is SCOYXEVOWXMHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.C16H17F2N2O4PS.C11H13NO2.C4H10/c1-11-8-21(9-11)10-12-3-4-13-15(7-12)20(2)18(25)22(13)14-5-6-16(23)19-17(14)24;17-16(18,25(23)24)11-3-4-12-10(7-11)8-13(26-12)15(22)19-9-14(21)20-5-1-2-6-20;13-9-12-6-7-14-11(8-12)10-4-2-1-3-5-10;1-4(2)3/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,19,23,24);3-4,7-8,23-24H,1-2,5-6,9H2,(H,19,22);1-5,9,11H,6-8H2;4H,1-3H3.
What are the key properties of [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde?
[difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde has a molecular weight of 994.11 g/mol, XLogP of 6.25, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonous acid;3-[3-methyl-5-[(3-methylazetidin-1-yl)methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2-methylpropane;2-phenylmorpholine-4-carbaldehyde is sourced from PubChem (CID 178116078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).