4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

C38H40F2N6O4 — CID 121478046

IUPAC4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESC=C/C(=C\C=C(/N)c1cc2c(-c3cc(F)cc(N4CCOc5cc(C6CC6)cc(F)c5C4=O)c3CO)ncnc2[nH]1)CN1CCC(C)(O)CC1
InChIInChI=1S/C38H40F2N6O4/c1-3-22(19-45-10-8-38(2,49)9-11-45)4-7-30(41)31-18-27-35(42-21-43-36(27)44-31)26-16-25(39)17-32(28(26)20-47)46-12-13-50-33-15-24(23-5-6-23)14-29(40)34(33)37(46)48/h3-4,7,14-18,21,23,47,49H,1,5-6,8-13,19-20,41H2,2H3,(H,42,43,44)/b22-4+,30-7-
InChIKeyPHOLVJWLTZHOHG-BVLHCDFCSA-N
MW682.77 g/mol
LogP5.57
Rot. Bonds9

About 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121478046) has the molecular formula C38H40F2N6O4 and a molecular weight of 682.77 g/mol. Its IUPAC name is 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID121478046
Molecular FormulaC38H40F2N6O4
Molecular Weight682.77 g/mol
Exact Mass682.31
IUPAC Name4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESC=C/C(=C\C=C(/N)c1cc2c(-c3cc(F)cc(N4CCOc5cc(C6CC6)cc(F)c5C4=O)c3CO)ncnc2[nH]1)CN1CCC(C)(O)CC1
InChIInChI=1S/C38H40F2N6O4/c1-3-22(19-45-10-8-38(2,49)9-11-45)4-7-30(41)31-18-27-35(42-21-43-36(27)44-31)26-16-25(39)17-32(28(26)20-47)46-12-13-50-33-15-24(23-5-6-23)14-29(40)34(33)37(46)48/h3-4,7,14-18,21,23,47,49H,1,5-6,8-13,19-20,41H2,2H3,(H,42,43,44)/b22-4+,30-7-
InChIKeyPHOLVJWLTZHOHG-BVLHCDFCSA-N
XLogP5.57
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121478046) is 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is C=C/C(=C\C=C(/N)c1cc2c(-c3cc(F)cc(N4CCOc5cc(C6CC6)cc(F)c5C4=O)c3CO)ncnc2[nH]1)CN1CCC(C)(O)CC1.
What is the InChIKey of 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is PHOLVJWLTZHOHG-BVLHCDFCSA-N. The full InChI is InChI=1S/C38H40F2N6O4/c1-3-22(19-45-10-8-38(2,49)9-11-45)4-7-30(41)31-18-27-35(42-21-43-36(27)44-31)26-16-25(39)17-32(28(26)20-47)46-12-13-50-33-15-24(23-5-6-23)14-29(40)34(33)37(46)48/h3-4,7,14-18,21,23,47,49H,1,5-6,8-13,19-20,41H2,2H3,(H,42,43,44)/b22-4+,30-7-.
What are the key properties of 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 682.77 g/mol, XLogP of 5.57, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[(1Z,3E)-1-amino-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]hexa-1,3,5-trienyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121478046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).