N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide

C32H38F2N6O3 — CID 118400753

IUPACN-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide
SMILESO=C(Nc1nc2ccc3c(c2n1[C@@H]1CCCCN(C(=O)/C=C/CN2CCCCC2)C1)NCC(F)(F)CO3)c1ccccc1
InChIInChI=1S/C32H38F2N6O3/c33-32(34)21-35-28-26(43-22-32)15-14-25-29(28)40(31(36-25)37-30(42)23-10-3-1-4-11-23)24-12-5-8-19-39(20-24)27(41)13-9-18-38-16-6-2-7-17-38/h1,3-4,9-11,13-15,24,35H,2,5-8,12,16-22H2,(H,36,37,42)/b13-9+/t24-/m1/s1
InChIKeyXRICXGFVZWUWIE-GPOLZQFCSA-N
MW592.69 g/mol
LogP5.32
Rot. Bonds6

About N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide

N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide (PubChem CID 118400753) has the molecular formula C32H38F2N6O3 and a molecular weight of 592.69 g/mol. Its IUPAC name is N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide.

Molecular Properties

Compound NameN-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide
PubChem CID118400753
Molecular FormulaC32H38F2N6O3
Molecular Weight592.69 g/mol
Exact Mass592.30
IUPAC NameN-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide
SMILESO=C(Nc1nc2ccc3c(c2n1[C@@H]1CCCCN(C(=O)/C=C/CN2CCCCC2)C1)NCC(F)(F)CO3)c1ccccc1
InChIInChI=1S/C32H38F2N6O3/c33-32(34)21-35-28-26(43-22-32)15-14-25-29(28)40(31(36-25)37-30(42)23-10-3-1-4-11-23)24-12-5-8-19-39(20-24)27(41)13-9-18-38-16-6-2-7-17-38/h1,3-4,9-11,13-15,24,35H,2,5-8,12,16-22H2,(H,36,37,42)/b13-9+/t24-/m1/s1
InChIKeyXRICXGFVZWUWIE-GPOLZQFCSA-N
XLogP5.32
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
The IUPAC name of N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide (CID 118400753) is N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide.
What is the SMILES notation for N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
The canonical SMILES for N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide is O=C(Nc1nc2ccc3c(c2n1[C@@H]1CCCCN(C(=O)/C=C/CN2CCCCC2)C1)NCC(F)(F)CO3)c1ccccc1.
What is the InChIKey of N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
The InChIKey is XRICXGFVZWUWIE-GPOLZQFCSA-N. The full InChI is InChI=1S/C32H38F2N6O3/c33-32(34)21-35-28-26(43-22-32)15-14-25-29(28)40(31(36-25)37-30(42)23-10-3-1-4-11-23)24-12-5-8-19-39(20-24)27(41)13-9-18-38-16-6-2-7-17-38/h1,3-4,9-11,13-15,24,35H,2,5-8,12,16-22H2,(H,36,37,42)/b13-9+/t24-/m1/s1.
What are the key properties of N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide has a molecular weight of 592.69 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8,8-difluoro-1-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]azepan-3-yl]-9,10-dihydro-7H-imidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide is sourced from PubChem (CID 118400753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).