(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C21H21F2N3O5 — CID 54713684

IUPAC(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCC(C)[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21
InChIInChI=1S/C21H21F2N3O5/c1-10(2)15-9-31-16-8-25-7-13(18(27)19(28)17(25)21(30)26(15)16)20(29)24-6-11-3-4-12(22)5-14(11)23/h3-5,7,10,15-16,28H,6,8-9H2,1-2H3,(H,24,29)/t15-,16-/m0/s1
InChIKeyUYGDHZSXXCJDHX-HOTGVXAUSA-N
MW433.41 g/mol
LogP1.60
Rot. Bonds4

About (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 54713684) has the molecular formula C21H21F2N3O5 and a molecular weight of 433.41 g/mol. Its IUPAC name is (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID54713684
Molecular FormulaC21H21F2N3O5
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCC(C)[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21
InChIInChI=1S/C21H21F2N3O5/c1-10(2)15-9-31-16-8-25-7-13(18(27)19(28)17(25)21(30)26(15)16)20(29)24-6-11-3-4-12(22)5-14(11)23/h3-5,7,10,15-16,28H,6,8-9H2,1-2H3,(H,24,29)/t15-,16-/m0/s1
InChIKeyUYGDHZSXXCJDHX-HOTGVXAUSA-N
XLogP1.60
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide with MolForge

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Related Compounds

Cabotegravir
CID 54713659
Dolutegravir
CID 54726191
Dolutegravir Sodium
CID 46216142
Bictegravir
CID 90311989
Cabotegravir Sodium
CID 46215800
dolutegravir S,R
CID 66594067
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713613
(3S,6R)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713673
(3S,5R)-N-[(2,4-difluorophenyl)methyl]-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594079
(3S,6S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594207
(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594244
(3R,5S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594328

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 54713684) is (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is CC(C)[C@@H]1CO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21.
What is the InChIKey of (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is UYGDHZSXXCJDHX-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21F2N3O5/c1-10(2)15-9-31-16-8-25-7-13(18(27)19(28)17(25)21(30)26(15)16)20(29)24-6-11-3-4-12(22)5-14(11)23/h3-5,7,10,15-16,28H,6,8-9H2,1-2H3,(H,24,29)/t15-,16-/m0/s1.
What are the key properties of (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 54713684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).