(3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide

C22H20F2N4O4 — CID 121481360

IUPAC(3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3O[C@@]3(C)C(C4)C3(F)F)c2)C1=O
InChIInChI=1S/C22H20F2N4O4/c1-20-15(22(20,23)24)11-14-16(17(25)29)26-28(18(14)32-20)13-5-3-4-12(10-13)6-7-21(31)8-9-27(2)19(21)30/h3-5,10,15,31H,8-9,11H2,1-2H3,(H2,25,29)/t15?,20-,21-/m0/s1
InChIKeyVDSMQTXKKZYRRC-LBTAZEDMSA-N
MW442.42 g/mol
LogP0.87
Rot. Bonds2

About (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide

(3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide (PubChem CID 121481360) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide.

Molecular Properties

Compound Name(3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide
PubChem CID121481360
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name(3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3O[C@@]3(C)C(C4)C3(F)F)c2)C1=O
InChIInChI=1S/C22H20F2N4O4/c1-20-15(22(20,23)24)11-14-16(17(25)29)26-28(18(14)32-20)13-5-3-4-12(10-13)6-7-21(31)8-9-27(2)19(21)30/h3-5,10,15,31H,8-9,11H2,1-2H3,(H2,25,29)/t15?,20-,21-/m0/s1
InChIKeyVDSMQTXKKZYRRC-LBTAZEDMSA-N
XLogP0.87
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide?
The IUPAC name of (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide (CID 121481360) is (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide.
What is the SMILES notation for (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide?
The canonical SMILES for (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3O[C@@]3(C)C(C4)C3(F)F)c2)C1=O.
What is the InChIKey of (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide?
The InChIKey is VDSMQTXKKZYRRC-LBTAZEDMSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-20-15(22(20,23)24)11-14-16(17(25)29)26-28(18(14)32-20)13-5-3-4-12(10-13)6-7-21(31)8-9-27(2)19(21)30/h3-5,10,15,31H,8-9,11H2,1-2H3,(H2,25,29)/t15?,20-,21-/m0/s1.
What are the key properties of (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide?
(3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-difluoro-10-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methyl-2-oxa-9,10-diazatricyclo[5.3.0.03,5]deca-1(7),8-diene-8-carboxamide is sourced from PubChem (CID 121481360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).