(4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C27H28N4O2 — CID 34083994

IUPAC(4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccccc1N1CCc2ccccc2C1
InChIInChI=1S/C27H28N4O2/c1-19-16-26(32)29-23-11-5-7-13-25(23)31(19)27(33)17-28-22-10-4-6-12-24(22)30-15-14-20-8-2-3-9-21(20)18-30/h2-13,19,28H,14-18H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeySRMHEEVFBRGZIM-LJQANCHMSA-N
MW440.55 g/mol
LogP4.43
Rot. Bonds4

About (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 34083994) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID34083994
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccccc1N1CCc2ccccc2C1
InChIInChI=1S/C27H28N4O2/c1-19-16-26(32)29-23-11-5-7-13-25(23)31(19)27(33)17-28-22-10-4-6-12-24(22)30-15-14-20-8-2-3-9-21(20)18-30/h2-13,19,28H,14-18H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeySRMHEEVFBRGZIM-LJQANCHMSA-N
XLogP4.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 34083994) is (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccccc1N1CCc2ccccc2C1.
What is the InChIKey of (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is SRMHEEVFBRGZIM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19-16-26(32)29-23-11-5-7-13-25(23)31(19)27(33)17-28-22-10-4-6-12-24(22)30-15-14-20-8-2-3-9-21(20)18-30/h2-13,19,28H,14-18H2,1H3,(H,29,32)/t19-/m1/s1.
What are the key properties of (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 440.55 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 34083994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).