(2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one

C27H30N2O — CID 139118996

IUPAC(2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
SMILESCC(C)[C@H]1C(=O)N(Cc2ccccc2)CCc2ccccc2N[C@H]1c1ccccc1
InChIInChI=1S/C27H30N2O/c1-20(2)25-26(23-14-7-4-8-15-23)28-24-16-10-9-13-22(24)17-18-29(27(25)30)19-21-11-5-3-6-12-21/h3-16,20,25-26,28H,17-19H2,1-2H3/t25-,26+/m1/s1
InChIKeyVKXXKBKVQGOZJA-FTJBHMTQSA-N
MW398.55 g/mol
LogP5.70
Rot. Bonds4

About (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one

(2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one (PubChem CID 139118996) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one.

Molecular Properties

Compound Name(2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
PubChem CID139118996
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name(2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
SMILESCC(C)[C@H]1C(=O)N(Cc2ccccc2)CCc2ccccc2N[C@H]1c1ccccc1
InChIInChI=1S/C27H30N2O/c1-20(2)25-26(23-14-7-4-8-15-23)28-24-16-10-9-13-22(24)17-18-29(27(25)30)19-21-11-5-3-6-12-21/h3-16,20,25-26,28H,17-19H2,1-2H3/t25-,26+/m1/s1
InChIKeyVKXXKBKVQGOZJA-FTJBHMTQSA-N
XLogP5.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The IUPAC name of (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one (CID 139118996) is (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one.
What is the SMILES notation for (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The canonical SMILES for (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one is CC(C)[C@H]1C(=O)N(Cc2ccccc2)CCc2ccccc2N[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The InChIKey is VKXXKBKVQGOZJA-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H30N2O/c1-20(2)25-26(23-14-7-4-8-15-23)28-24-16-10-9-13-22(24)17-18-29(27(25)30)19-21-11-5-3-6-12-21/h3-16,20,25-26,28H,17-19H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
(2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one has a molecular weight of 398.55 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-benzyl-2-phenyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one is sourced from PubChem (CID 139118996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).