8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C24H23ClF5N3O5 — CID 140534870

IUPAC8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Oc1ccnc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23ClF5N3O5/c1-13(23(26,27)24(28,29)30)36-15-6-9-32-14(10-15)11-33-21-16-7-8-31-12-22(17(16)2-3-18(21)25)37-19(34)4-5-20(35)38-22/h2-3,6,9-10,13,31,33H,4-5,7-8,11-12H2,1H3
InChIKeyHNSCLUZUFNPNLT-UHFFFAOYSA-N
MW563.91 g/mol
LogP4.49
Rot. Bonds6

About 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534870) has the molecular formula C24H23ClF5N3O5 and a molecular weight of 563.91 g/mol. Its IUPAC name is 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534870
Molecular FormulaC24H23ClF5N3O5
Molecular Weight563.91 g/mol
Exact Mass563.12
IUPAC Name8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Oc1ccnc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23ClF5N3O5/c1-13(23(26,27)24(28,29)30)36-15-6-9-32-14(10-15)11-33-21-16-7-8-31-12-22(17(16)2-3-18(21)25)37-19(34)4-5-20(35)38-22/h2-3,6,9-10,13,31,33H,4-5,7-8,11-12H2,1H3
InChIKeyHNSCLUZUFNPNLT-UHFFFAOYSA-N
XLogP4.49
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.91
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534870) is 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC(Oc1ccnc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c1)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is HNSCLUZUFNPNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF5N3O5/c1-13(23(26,27)24(28,29)30)36-15-6-9-32-14(10-15)11-33-21-16-7-8-31-12-22(17(16)2-3-18(21)25)37-19(34)4-5-20(35)38-22/h2-3,6,9-10,13,31,33H,4-5,7-8,11-12H2,1H3.
What are the key properties of 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 563.91 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).