(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C21H23N3O2 — CID 121277951

IUPAC(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2N1
InChIInChI=1S/C21H23N3O2/c1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-17-15(11-13)21(2,3)20(26)24(17)4/h5-9,11-12,22H,10H2,1-4H3,(H,23,25)/t12-/m1/s1
InChIKeyOPGIGGUKTBYBTE-GFCCVEGCSA-N
MW349.43 g/mol
LogP3.75
Rot. Bonds1

About (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277951) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277951
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2N1
InChIInChI=1S/C21H23N3O2/c1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-17-15(11-13)21(2,3)20(26)24(17)4/h5-9,11-12,22H,10H2,1-4H3,(H,23,25)/t12-/m1/s1
InChIKeyOPGIGGUKTBYBTE-GFCCVEGCSA-N
XLogP3.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277951) is (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2N1.
What is the InChIKey of (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is OPGIGGUKTBYBTE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-17-15(11-13)21(2,3)20(26)24(17)4/h5-9,11-12,22H,10H2,1-4H3,(H,23,25)/t12-/m1/s1.
What are the key properties of (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 349.43 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).