2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C23H25N3O3 — CID 40816597

IUPAC2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3
InChIInChI=1S/C23H25N3O3/c1-16(9-10-17-6-3-2-4-7-17)24-22(27)15-29-18-11-12-20-19(14-18)23(28)26-13-5-8-21(26)25-20/h2-4,6-7,11-12,14,16H,5,8-10,13,15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyVZMBWSVUCKQTHH-INIZCTEOSA-N
MW391.47 g/mol
LogP2.86
Rot. Bonds7

About 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 40816597) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID40816597
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3
InChIInChI=1S/C23H25N3O3/c1-16(9-10-17-6-3-2-4-7-17)24-22(27)15-29-18-11-12-20-19(14-18)23(28)26-13-5-8-21(26)25-20/h2-4,6-7,11-12,14,16H,5,8-10,13,15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyVZMBWSVUCKQTHH-INIZCTEOSA-N
XLogP2.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 40816597) is 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3.
What is the InChIKey of 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is VZMBWSVUCKQTHH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(9-10-17-6-3-2-4-7-17)24-22(27)15-29-18-11-12-20-19(14-18)23(28)26-13-5-8-21(26)25-20/h2-4,6-7,11-12,14,16H,5,8-10,13,15H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 40816597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).