(11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C20H24F2N4O3 — CID 167098572

IUPAC(11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC(c1ccc(OC(F)F)cc1)N1C(=O)c2c3c(nn2CC1CO)C[C@@H](C)NC3
InChIInChI=1S/C20H24F2N4O3/c1-11-7-17-16(8-23-11)18-19(28)26(14(10-27)9-25(18)24-17)12(2)13-3-5-15(6-4-13)29-20(21)22/h3-6,11-12,14,20,23,27H,7-10H2,1-2H3/t11-,12?,14?/m1/s1
InChIKeyMXFUPKNLBLMOPS-LKSINWNRSA-N
MW406.43 g/mol
LogP2.10
Rot. Bonds5

About (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167098572) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID167098572
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name(11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC(c1ccc(OC(F)F)cc1)N1C(=O)c2c3c(nn2CC1CO)C[C@@H](C)NC3
InChIInChI=1S/C20H24F2N4O3/c1-11-7-17-16(8-23-11)18-19(28)26(14(10-27)9-25(18)24-17)12(2)13-3-5-15(6-4-13)29-20(21)22/h3-6,11-12,14,20,23,27H,7-10H2,1-2H3/t11-,12?,14?/m1/s1
InChIKeyMXFUPKNLBLMOPS-LKSINWNRSA-N
XLogP2.10
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167098572) is (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1ccc(OC(F)F)cc1)N1C(=O)c2c3c(nn2CC1CO)C[C@@H](C)NC3.
What is the InChIKey of (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is MXFUPKNLBLMOPS-LKSINWNRSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-11-7-17-16(8-23-11)18-19(28)26(14(10-27)9-25(18)24-17)12(2)13-3-5-15(6-4-13)29-20(21)22/h3-6,11-12,14,20,23,27H,7-10H2,1-2H3/t11-,12?,14?/m1/s1.
What are the key properties of (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 406.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167098572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).