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

C34H35N7O3 — CID 90008602

IUPAC8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H35N7O3/c1-39-11-9-24(10-12-39)41-18-23(17-37-41)29-16-27-32(35-20-36-33(27)38-29)25-3-2-4-30(28(25)19-42)40-13-14-44-31-15-22(21-5-6-21)7-8-26(31)34(40)43/h2-4,7-8,15-18,20-21,24,42H,5-6,9-14,19H2,1H3,(H,35,36,38)
InChIKeyWBXYMSISUFNGBW-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.16
Rot. Bonds6

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

8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008602) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008602
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H35N7O3/c1-39-11-9-24(10-12-39)41-18-23(17-37-41)29-16-27-32(35-20-36-33(27)38-29)25-3-2-4-30(28(25)19-42)40-13-14-44-31-15-22(21-5-6-21)7-8-26(31)34(40)43/h2-4,7-8,15-18,20-21,24,42H,5-6,9-14,19H2,1H3,(H,35,36,38)
InChIKeyWBXYMSISUFNGBW-UHFFFAOYSA-N
XLogP5.16
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008602) is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cn2)CC1.
What is the InChIKey of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is WBXYMSISUFNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-39-11-9-24(10-12-39)41-18-23(17-37-41)29-16-27-32(35-20-36-33(27)38-29)25-3-2-4-30(28(25)19-42)40-13-14-44-31-15-22(21-5-6-21)7-8-26(31)34(40)43/h2-4,7-8,15-18,20-21,24,42H,5-6,9-14,19H2,1H3,(H,35,36,38).
What are the key properties of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 589.70 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90008602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).