8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C36H32N6O4 — CID 90008286

IUPAC8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCNC(=O)C5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C36H32N6O4/c1-21-26(3-2-4-30(21)42-15-16-46-31-17-25(22-5-6-22)11-12-27(31)36(42)45)33-28-18-29(40-34(28)39-20-38-33)23-7-9-24(10-8-23)35(44)41-14-13-37-32(43)19-41/h2-4,7-12,17-18,20,22H,5-6,13-16,19H2,1H3,(H,37,43)(H,38,39,40)
InChIKeyYLVYOPMKSXXYQX-UHFFFAOYSA-N
MW612.69 g/mol
LogP5.09
Rot. Bonds5

About 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008286) has the molecular formula C36H32N6O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008286
Molecular FormulaC36H32N6O4
Molecular Weight612.69 g/mol
Exact Mass612.25
IUPAC Name8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCNC(=O)C5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C36H32N6O4/c1-21-26(3-2-4-30(21)42-15-16-46-31-17-25(22-5-6-22)11-12-27(31)36(42)45)33-28-18-29(40-34(28)39-20-38-33)23-7-9-24(10-8-23)35(44)41-14-13-37-32(43)19-41/h2-4,7-12,17-18,20,22H,5-6,13-16,19H2,1H3,(H,37,43)(H,38,39,40)
InChIKeyYLVYOPMKSXXYQX-UHFFFAOYSA-N
XLogP5.09
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008286) is 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCNC(=O)C5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.
What is the InChIKey of 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YLVYOPMKSXXYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O4/c1-21-26(3-2-4-30(21)42-15-16-46-31-17-25(22-5-6-22)11-12-27(31)36(42)45)33-28-18-29(40-34(28)39-20-38-33)23-7-9-24(10-8-23)35(44)41-14-13-37-32(43)19-41/h2-4,7-12,17-18,20,22H,5-6,13-16,19H2,1H3,(H,37,43)(H,38,39,40).
What are the key properties of 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 612.69 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90008286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).