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

C37H37N5O4 — CID 90008542

IUPAC8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCC(Oc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C37H37N5O4/c1-41-15-13-27(14-16-41)46-26-10-7-24(8-11-26)32-20-30-35(38-22-39-36(30)40-32)28-3-2-4-33(31(28)21-43)42-17-18-45-34-19-25(23-5-6-23)9-12-29(34)37(42)44/h2-4,7-12,19-20,22-23,27,43H,5-6,13-18,21H2,1H3,(H,38,39,40)
InChIKeyAEVXRMQSNKOQLJ-UHFFFAOYSA-N
MW615.73 g/mol
LogP6.17
Rot. Bonds7

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

8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008542) has the molecular formula C37H37N5O4 and a molecular weight of 615.73 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008542
Molecular FormulaC37H37N5O4
Molecular Weight615.73 g/mol
Exact Mass615.28
IUPAC Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCC(Oc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C37H37N5O4/c1-41-15-13-27(14-16-41)46-26-10-7-24(8-11-26)32-20-30-35(38-22-39-36(30)40-32)28-3-2-4-33(31(28)21-43)42-17-18-45-34-19-25(23-5-6-23)9-12-29(34)37(42)44/h2-4,7-12,19-20,22-23,27,43H,5-6,13-18,21H2,1H3,(H,38,39,40)
InChIKeyAEVXRMQSNKOQLJ-UHFFFAOYSA-N
XLogP6.17
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008542) is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCC(Oc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is AEVXRMQSNKOQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4/c1-41-15-13-27(14-16-41)46-26-10-7-24(8-11-26)32-20-30-35(38-22-39-36(30)40-32)28-3-2-4-33(31(28)21-43)42-17-18-45-34-19-25(23-5-6-23)9-12-29(34)37(42)44/h2-4,7-12,19-20,22-23,27,43H,5-6,13-18,21H2,1H3,(H,38,39,40).
What are the key properties of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 615.73 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylpiperidin-4-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90008542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).