[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate

C29H29F2N3O4 — CID 158921978

IUPAC[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1c2n(ncc1=O)[C@@H]([C@H](c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C29H29F2N3O4/c1-29(2,3)15-22(36)38-27-21(35)16-32-34-25(20-13-8-14-33(20)28(37)26(27)34)23(17-9-5-4-6-10-17)18-11-7-12-19(30)24(18)31/h4-7,9-12,16,20,23,25H,8,13-15H2,1-3H3/t20-,23-,25-/m1/s1
InChIKeyJHYDEECYVRYMSG-QFZRFWILSA-N
MW521.56 g/mol
LogP4.85
Rot. Bonds5

About [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate

[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate (PubChem CID 158921978) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate
PubChem CID158921978
Molecular FormulaC29H29F2N3O4
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC Name[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1c2n(ncc1=O)[C@@H]([C@H](c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C29H29F2N3O4/c1-29(2,3)15-22(36)38-27-21(35)16-32-34-25(20-13-8-14-33(20)28(37)26(27)34)23(17-9-5-4-6-10-17)18-11-7-12-19(30)24(18)31/h4-7,9-12,16,20,23,25H,8,13-15H2,1-3H3/t20-,23-,25-/m1/s1
InChIKeyJHYDEECYVRYMSG-QFZRFWILSA-N
XLogP4.85
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate (CID 158921978) is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1c2n(ncc1=O)[C@@H]([C@H](c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O.
What is the InChIKey of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate?
The InChIKey is JHYDEECYVRYMSG-QFZRFWILSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-29(2,3)15-22(36)38-27-21(35)16-32-34-25(20-13-8-14-33(20)28(37)26(27)34)23(17-9-5-4-6-10-17)18-11-7-12-19(30)24(18)31/h4-7,9-12,16,20,23,25H,8,13-15H2,1-3H3/t20-,23-,25-/m1/s1.
What are the key properties of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate?
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate has a molecular weight of 521.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 158921978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).