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

C37H35N5O4 — CID 90008609

IUPAC8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-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(O)CC5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C37H35N5O4/c1-22-28(3-2-4-32(22)42-17-18-46-33-19-26(23-5-6-23)11-12-29(33)37(42)45)34-30-20-31(40-35(30)39-21-38-34)24-7-9-25(10-8-24)36(44)41-15-13-27(43)14-16-41/h2-4,7-12,19-21,23,27,43H,5-6,13-18H2,1H3,(H,38,39,40)
InChIKeyKPFGEXIFBOYDKD-UHFFFAOYSA-N
MW613.72 g/mol
LogP6.11
Rot. Bonds5

About 8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008609) has the molecular formula C37H35N5O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is 8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008609
Molecular FormulaC37H35N5O4
Molecular Weight613.72 g/mol
Exact Mass613.27
IUPAC Name8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-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(O)CC5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C37H35N5O4/c1-22-28(3-2-4-32(22)42-17-18-46-33-19-26(23-5-6-23)11-12-29(33)37(42)45)34-30-20-31(40-35(30)39-21-38-34)24-7-9-25(10-8-24)36(44)41-15-13-27(43)14-16-41/h2-4,7-12,19-21,23,27,43H,5-6,13-18H2,1H3,(H,38,39,40)
InChIKeyKPFGEXIFBOYDKD-UHFFFAOYSA-N
XLogP6.11
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008609) is 8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-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-hydroxypiperidine-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-hydroxypiperidine-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(O)CC5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.
What is the InChIKey of 8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is KPFGEXIFBOYDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O4/c1-22-28(3-2-4-32(22)42-17-18-46-33-19-26(23-5-6-23)11-12-29(33)37(42)45)34-30-20-31(40-35(30)39-21-38-34)24-7-9-25(10-8-24)36(44)41-15-13-27(43)14-16-41/h2-4,7-12,19-21,23,27,43H,5-6,13-18H2,1H3,(H,38,39,40).
What are the key properties of 8-cyclopropyl-4-[3-[6-[4-(4-hydroxypiperidine-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-hydroxypiperidine-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 613.72 g/mol, XLogP of 6.11, 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-hydroxypiperidine-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 90008609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).