6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one

C23H19N3O3 — CID 176907250

IUPAC6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1CC1c2ncccc2C(=O)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H19N3O3/c1-14-5-2-3-6-16(14)12-19-21-17(7-4-10-24-21)22(27)26(19)13-15-8-9-18-20(11-15)29-23(28)25-18/h2-11,19H,12-13H2,1H3,(H,25,28)
InChIKeyFEDDAVXFVAXOJZ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.76
Rot. Bonds4

About 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one

6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 176907250) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID176907250
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1CC1c2ncccc2C(=O)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H19N3O3/c1-14-5-2-3-6-16(14)12-19-21-17(7-4-10-24-21)22(27)26(19)13-15-8-9-18-20(11-15)29-23(28)25-18/h2-11,19H,12-13H2,1H3,(H,25,28)
InChIKeyFEDDAVXFVAXOJZ-UHFFFAOYSA-N
XLogP3.76
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176907081
6-[[(1S)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176906727
2-[[(1R)-3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-3-carbonitrile
CID 176906669
6-[[3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-2-carbonitrile
CID 176906802
6-[(1-cyclopropyl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 176906814
6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 177251399
N-[1-methyl-3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-5-yl]benzenesulfonamide
CID 176906776
N-[3-methyl-1-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3H-isoindol-5-yl]methanesulfonamide
CID 176906825
6-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,3-benzoxazol-2-one
CID 22163814
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
CID 71839418
4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
CID 147712792

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 176907250) is 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one is Cc1ccccc1CC1c2ncccc2C(=O)N1Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FEDDAVXFVAXOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-14-5-2-3-6-16(14)12-19-21-17(7-4-10-24-21)22(27)26(19)13-15-8-9-18-20(11-15)29-23(28)25-18/h2-11,19H,12-13H2,1H3,(H,25,28).
What are the key properties of 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 385.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[(2-methylphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 176907250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).