(4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one

C27H33FN2O2 — CID 21146992

IUPAC(4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one
SMILESO=C1N(CC2CC2)C(C(F)Cc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C27H33FN2O2/c28-23(15-19-7-3-1-4-8-19)25-26(31)24(16-20-9-5-2-6-10-20)29(17-21-11-12-21)27(32)30(25)18-22-13-14-22/h1-10,21-26,31H,11-18H2/t23?,24-,25?,26-/m1/s1
InChIKeyQVZZPHLKLCSRAI-OXCWCCTGSA-N
MW436.57 g/mol
LogP4.47
Rot. Bonds9

About (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one

(4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one (PubChem CID 21146992) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one
PubChem CID21146992
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name(4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one
SMILESO=C1N(CC2CC2)C(C(F)Cc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C27H33FN2O2/c28-23(15-19-7-3-1-4-8-19)25-26(31)24(16-20-9-5-2-6-10-20)29(17-21-11-12-21)27(32)30(25)18-22-13-14-22/h1-10,21-26,31H,11-18H2/t23?,24-,25?,26-/m1/s1
InChIKeyQVZZPHLKLCSRAI-OXCWCCTGSA-N
XLogP4.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one (CID 21146992) is (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one is O=C1N(CC2CC2)C(C(F)Cc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1CC1CC1.
What is the InChIKey of (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one?
The InChIKey is QVZZPHLKLCSRAI-OXCWCCTGSA-N. The full InChI is InChI=1S/C27H33FN2O2/c28-23(15-19-7-3-1-4-8-19)25-26(31)24(16-20-9-5-2-6-10-20)29(17-21-11-12-21)27(32)30(25)18-22-13-14-22/h1-10,21-26,31H,11-18H2/t23?,24-,25?,26-/m1/s1.
What are the key properties of (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one?
(4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one has a molecular weight of 436.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one is sourced from PubChem (CID 21146992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).