ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate

C31H38FN3O5 — CID 67166311

IUPACethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H38FN3O5/c1-6-16-35(17-8-15-32)28(36)25-18-24-14-13-23(21-9-11-22(12-10-21)29(37)39-7-2)19-26(24)33-27(20-25)34-30(38)40-31(3,4)5/h9-14,18-19H,6-8,15-17,20H2,1-5H3,(H,33,34,38)
InChIKeyMZWNPDWQWPLNER-UHFFFAOYSA-N
MW551.66 g/mol
LogP6.47
Rot. Bonds9

About ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate

ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate (PubChem CID 67166311) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate
PubChem CID67166311
Molecular FormulaC31H38FN3O5
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Nameethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H38FN3O5/c1-6-16-35(17-8-15-32)28(36)25-18-24-14-13-23(21-9-11-22(12-10-21)29(37)39-7-2)19-26(24)33-27(20-25)34-30(38)40-31(3,4)5/h9-14,18-19H,6-8,15-17,20H2,1-5H3,(H,33,34,38)
InChIKeyMZWNPDWQWPLNER-UHFFFAOYSA-N
XLogP6.47
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate?
The IUPAC name of ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate (CID 67166311) is ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate is CCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate?
The InChIKey is MZWNPDWQWPLNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-6-16-35(17-8-15-32)28(36)25-18-24-14-13-23(21-9-11-22(12-10-21)29(37)39-7-2)19-26(24)33-27(20-25)34-30(38)40-31(3,4)5/h9-14,18-19H,6-8,15-17,20H2,1-5H3,(H,33,34,38).
What are the key properties of ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate?
ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate has a molecular weight of 551.66 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-fluoropropyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate is sourced from PubChem (CID 67166311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).