1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione

C31H35F2N3O3 — CID 19937401

IUPAC1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
SMILESCN1CCC(=O)c2ccn(CCCCN3CCC(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C31H35F2N3O3/c1-34-18-15-28(37)27-14-21-36(29(27)30(34)38)17-3-2-16-35-19-12-24(13-20-35)31(39,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h4-11,14,21,24,39H,2-3,12-13,15-20H2,1H3
InChIKeyVXHYMBCYXWSXQX-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.85
Rot. Bonds8

About 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione

1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 19937401) has the molecular formula C31H35F2N3O3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
PubChem CID19937401
Molecular FormulaC31H35F2N3O3
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
SMILESCN1CCC(=O)c2ccn(CCCCN3CCC(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C31H35F2N3O3/c1-34-18-15-28(37)27-14-21-36(29(27)30(34)38)17-3-2-16-35-19-12-24(13-20-35)31(39,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h4-11,14,21,24,39H,2-3,12-13,15-20H2,1H3
InChIKeyVXHYMBCYXWSXQX-UHFFFAOYSA-N
XLogP4.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione (CID 19937401) is 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione is CN1CCC(=O)c2ccn(CCCCN3CCC(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2C1=O.
What is the InChIKey of 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is VXHYMBCYXWSXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O3/c1-34-18-15-28(37)27-14-21-36(29(27)30(34)38)17-3-2-16-35-19-12-24(13-20-35)31(39,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h4-11,14,21,24,39H,2-3,12-13,15-20H2,1H3.
What are the key properties of 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 535.64 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butyl]-7-methyl-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 19937401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).