8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid

C26H31F3N2O4 — CID 11156114

IUPAC8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc2c(c1)CCc1cc(CNCC3CCCCCC3)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O2.C2HF3O2/c25-24(27)21-10-12-23-20(14-21)9-8-19-13-18(7-11-22(19)28-23)16-26-15-17-5-3-1-2-4-6-17;3-2(4,5)1(6)7/h7,10-14,17,26H,1-6,8-9,15-16H2,(H2,25,27);(H,6,7)
InChIKeyFSIDWTKCBBPBNE-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.37
Rot. Bonds5

About 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid

8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11156114) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11156114
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc2c(c1)CCc1cc(CNCC3CCCCCC3)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O2.C2HF3O2/c25-24(27)21-10-12-23-20(14-21)9-8-19-13-18(7-11-22(19)28-23)16-26-15-17-5-3-1-2-4-6-17;3-2(4,5)1(6)7/h7,10-14,17,26H,1-6,8-9,15-16H2,(H2,25,27);(H,6,7)
InChIKeyFSIDWTKCBBPBNE-UHFFFAOYSA-N
XLogP5.37
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 11156114) is 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccc2c(c1)CCc1cc(CNCC3CCCCCC3)ccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSIDWTKCBBPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C2HF3O2/c25-24(27)21-10-12-23-20(14-21)9-8-19-13-18(7-11-22(19)28-23)16-26-15-17-5-3-1-2-4-6-17;3-2(4,5)1(6)7/h7,10-14,17,26H,1-6,8-9,15-16H2,(H2,25,27);(H,6,7).
What are the key properties of 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid?
8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(cycloheptylmethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11156114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).