1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C23H25N3O3 — CID 51870884

IUPAC1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C23H25N3O3/c1-25-15-17-7-3-2-6-16(17)14-19(25)22(28)26-12-10-23(11-13-26)24-21(27)18-8-4-5-9-20(18)29-23/h2-9,19H,10-15H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyKDSUZIKYVCPBTQ-LJQANCHMSA-N
MW391.47 g/mol
LogP2.18
Rot. Bonds1

About 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 51870884) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID51870884
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C23H25N3O3/c1-25-15-17-7-3-2-6-16(17)14-19(25)22(28)26-12-10-23(11-13-26)24-21(27)18-8-4-5-9-20(18)29-23/h2-9,19H,10-15H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyKDSUZIKYVCPBTQ-LJQANCHMSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 51870884) is 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is CN1Cc2ccccc2C[C@@H]1C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2.
What is the InChIKey of 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is KDSUZIKYVCPBTQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-15-17-7-3-2-6-16(17)14-19(25)22(28)26-12-10-23(11-13-26)24-21(27)18-8-4-5-9-20(18)29-23/h2-9,19H,10-15H2,1H3,(H,24,27)/t19-/m1/s1.
What are the key properties of 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 391.47 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 51870884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).