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

C35H33N5O4 — CID 90008606

IUPAC8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CC(Oc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cc2)C1
InChIInChI=1S/C35H33N5O4/c1-39-17-25(18-39)44-24-10-7-22(8-11-24)30-16-28-33(36-20-37-34(28)38-30)26-3-2-4-31(29(26)19-41)40-13-14-43-32-15-23(21-5-6-21)9-12-27(32)35(40)42/h2-4,7-12,15-16,20-21,25,41H,5-6,13-14,17-19H2,1H3,(H,36,37,38)
InChIKeyPEASILRRNHAHPE-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.39
Rot. Bonds7

About 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-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-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008606) has the molecular formula C35H33N5O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-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-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008606
Molecular FormulaC35H33N5O4
Molecular Weight587.68 g/mol
Exact Mass587.25
IUPAC Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CC(Oc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cc2)C1
InChIInChI=1S/C35H33N5O4/c1-39-17-25(18-39)44-24-10-7-22(8-11-24)30-16-28-33(36-20-37-34(28)38-30)26-3-2-4-31(29(26)19-41)40-13-14-43-32-15-23(21-5-6-21)9-12-27(32)35(40)42/h2-4,7-12,15-16,20-21,25,41H,5-6,13-14,17-19H2,1H3,(H,36,37,38)
InChIKeyPEASILRRNHAHPE-UHFFFAOYSA-N
XLogP5.39
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-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-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008606) is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-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-methylazetidin-3-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-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CC(Oc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4[nH]3)cc2)C1.
What is the InChIKey of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is PEASILRRNHAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4/c1-39-17-25(18-39)44-24-10-7-22(8-11-24)30-16-28-33(36-20-37-34(28)38-30)26-3-2-4-31(29(26)19-41)40-13-14-43-32-15-23(21-5-6-21)9-12-27(32)35(40)42/h2-4,7-12,15-16,20-21,25,41H,5-6,13-14,17-19H2,1H3,(H,36,37,38).
What are the key properties of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(1-methylazetidin-3-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-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 587.68 g/mol, XLogP of 5.39, 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-methylazetidin-3-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90008606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).