2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate

C38H54FN3O6Si — CID 86652685

IUPAC2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCF)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H54FN3O6Si/c1-10-19-42(20-11-21-47-49(8,9)38(5,6)7)35(44)31-24-30-17-16-29(28-14-12-27(13-15-28)23-34(43)46-22-18-39)25-32(30)40-33(26-31)41-36(45)48-37(2,3)4/h12-17,24-25H,10-11,18-23,26H2,1-9H3,(H,40,41,45)
InChIKeyXJBOVLZEQUMCQR-UHFFFAOYSA-N
MW695.95 g/mol
LogP8.40
Rot. Bonds13

About 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate

2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 86652685) has the molecular formula C38H54FN3O6Si and a molecular weight of 695.95 g/mol. Its IUPAC name is 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Name2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID86652685
Molecular FormulaC38H54FN3O6Si
Molecular Weight695.95 g/mol
Exact Mass695.38
IUPAC Name2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCF)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H54FN3O6Si/c1-10-19-42(20-11-21-47-49(8,9)38(5,6)7)35(44)31-24-30-17-16-29(28-14-12-27(13-15-28)23-34(43)46-22-18-39)25-32(30)40-33(26-31)41-36(45)48-37(2,3)4/h12-17,24-25H,10-11,18-23,26H2,1-9H3,(H,40,41,45)
InChIKeyXJBOVLZEQUMCQR-UHFFFAOYSA-N
XLogP8.40
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 86652685) is 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCF)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is XJBOVLZEQUMCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54FN3O6Si/c1-10-19-42(20-11-21-47-49(8,9)38(5,6)7)35(44)31-24-30-17-16-29(28-14-12-27(13-15-28)23-34(43)46-22-18-39)25-32(30)40-33(26-31)41-36(45)48-37(2,3)4/h12-17,24-25H,10-11,18-23,26H2,1-9H3,(H,40,41,45).
What are the key properties of 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate?
2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 695.95 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 86652685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).