8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

C39H42N6O — CID 90008651

IUPAC8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(CN5C6CCC5CN(C)C6)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1
InChIInChI=1S/C39H42N6O/c1-25-33(4-3-5-36(25)44-16-17-46-37-18-29(27-10-11-27)12-13-30(37)21-44)38-34-19-35(42-39(34)41-24-40-38)28-8-6-26(7-9-28)20-45-31-14-15-32(45)23-43(2)22-31/h3-9,12-13,18-19,24,27,31-32H,10-11,14-17,20-23H2,1-2H3,(H,40,41,42)
InChIKeyYBGXGHPTHQASLN-UHFFFAOYSA-N
MW610.81 g/mol
LogP7.16
Rot. Bonds6

About 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 90008651) has the molecular formula C39H42N6O and a molecular weight of 610.81 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID90008651
Molecular FormulaC39H42N6O
Molecular Weight610.81 g/mol
Exact Mass610.34
IUPAC Name8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(CN5C6CCC5CN(C)C6)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1
InChIInChI=1S/C39H42N6O/c1-25-33(4-3-5-36(25)44-16-17-46-37-18-29(27-10-11-27)12-13-30(37)21-44)38-34-19-35(42-39(34)41-24-40-38)28-8-6-26(7-9-28)20-45-31-14-15-32(45)23-43(2)22-31/h3-9,12-13,18-19,24,27,31-32H,10-11,14-17,20-23H2,1-2H3,(H,40,41,42)
InChIKeyYBGXGHPTHQASLN-UHFFFAOYSA-N
XLogP7.16
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine 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-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 90008651) is 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1c(-c2ncnc3[nH]c(-c4ccc(CN5C6CCC5CN(C)C6)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1.
What is the InChIKey of 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is YBGXGHPTHQASLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O/c1-25-33(4-3-5-36(25)44-16-17-46-37-18-29(27-10-11-27)12-13-30(37)21-44)38-34-19-35(42-39(34)41-24-40-38)28-8-6-26(7-9-28)20-45-31-14-15-32(45)23-43(2)22-31/h3-9,12-13,18-19,24,27,31-32H,10-11,14-17,20-23H2,1-2H3,(H,40,41,42).
What are the key properties of 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 610.81 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[2-methyl-3-[6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 90008651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).