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

C38H37N5O4 — CID 90008680

IUPAC8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCC(C)(O)CC5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C38H37N5O4/c1-23-28(4-3-5-32(23)43-18-19-47-33-20-27(24-6-7-24)12-13-29(33)37(43)45)34-30-21-31(41-35(30)40-22-39-34)25-8-10-26(11-9-25)36(44)42-16-14-38(2,46)15-17-42/h3-5,8-13,20-22,24,46H,6-7,14-19H2,1-2H3,(H,39,40,41)
InChIKeyATMJYAGJBSISNR-UHFFFAOYSA-N
MW627.75 g/mol
LogP6.50
Rot. Bonds5

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

8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008680) has the molecular formula C38H37N5O4 and a molecular weight of 627.75 g/mol. Its IUPAC name is 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008680
Molecular FormulaC38H37N5O4
Molecular Weight627.75 g/mol
Exact Mass627.28
IUPAC Name8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCC(C)(O)CC5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C38H37N5O4/c1-23-28(4-3-5-32(23)43-18-19-47-33-20-27(24-6-7-24)12-13-29(33)37(43)45)34-30-21-31(41-35(30)40-22-39-34)25-8-10-26(11-9-25)36(44)42-16-14-38(2,46)15-17-42/h3-5,8-13,20-22,24,46H,6-7,14-19H2,1-2H3,(H,39,40,41)
InChIKeyATMJYAGJBSISNR-UHFFFAOYSA-N
XLogP6.50
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008680) is 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCC(C)(O)CC5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.
What is the InChIKey of 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ATMJYAGJBSISNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O4/c1-23-28(4-3-5-32(23)43-18-19-47-33-20-27(24-6-7-24)12-13-29(33)37(43)45)34-30-21-31(41-35(30)40-22-39-34)25-8-10-26(11-9-25)36(44)42-16-14-38(2,46)15-17-42/h3-5,8-13,20-22,24,46H,6-7,14-19H2,1-2H3,(H,39,40,41).
What are the key properties of 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 627.75 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90008680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).