(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

C22H28FN3O3 — CID 177178957

IUPAC(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCC(Oc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2)c1ccc(F)cn1
InChIInChI=1S/C22H28FN3O3/c1-13(2)21-22(28)25-17(12-27)9-15-5-7-18(10-20(15)26(21)4)29-14(3)19-8-6-16(23)11-24-19/h5-8,10-11,13-14,17,21,27H,9,12H2,1-4H3,(H,25,28)/t14?,17-,21-/m1/s1
InChIKeyYVXRABSQPWJIPG-OOJFQMAISA-N
MW401.48 g/mol
LogP2.85
Rot. Bonds5

About (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (PubChem CID 177178957) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.

Molecular Properties

Compound Name(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
PubChem CID177178957
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCC(Oc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2)c1ccc(F)cn1
InChIInChI=1S/C22H28FN3O3/c1-13(2)21-22(28)25-17(12-27)9-15-5-7-18(10-20(15)26(21)4)29-14(3)19-8-6-16(23)11-24-19/h5-8,10-11,13-14,17,21,27H,9,12H2,1-4H3,(H,25,28)/t14?,17-,21-/m1/s1
InChIKeyYVXRABSQPWJIPG-OOJFQMAISA-N
XLogP2.85
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The IUPAC name of (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (CID 177178957) is (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.
What is the SMILES notation for (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The canonical SMILES for (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is CC(Oc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2)c1ccc(F)cn1.
What is the InChIKey of (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The InChIKey is YVXRABSQPWJIPG-OOJFQMAISA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-13(2)21-22(28)25-17(12-27)9-15-5-7-18(10-20(15)26(21)4)29-14(3)19-8-6-16(23)11-24-19/h5-8,10-11,13-14,17,21,27H,9,12H2,1-4H3,(H,25,28)/t14?,17-,21-/m1/s1.
What are the key properties of (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one has a molecular weight of 401.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is sourced from PubChem (CID 177178957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).