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

C24H24ClF3N2O5 — CID 140534845

IUPAC8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O5/c1-14(24(26,27)28)33-16-4-2-15(3-5-16)12-30-22-17-10-11-29-13-23(18(17)6-7-19(22)25)34-20(31)8-9-21(32)35-23/h2-7,14,29-30H,8-13H2,1H3
InChIKeyXQHQWASNEPJGIT-UHFFFAOYSA-N
MW512.91 g/mol
LogP4.46
Rot. Bonds5

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

8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534845) has the molecular formula C24H24ClF3N2O5 and a molecular weight of 512.91 g/mol. Its IUPAC name is 8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534845
Molecular FormulaC24H24ClF3N2O5
Molecular Weight512.91 g/mol
Exact Mass512.13
IUPAC Name8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1)C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O5/c1-14(24(26,27)28)33-16-4-2-15(3-5-16)12-30-22-17-10-11-29-13-23(18(17)6-7-19(22)25)34-20(31)8-9-21(32)35-23/h2-7,14,29-30H,8-13H2,1H3
InChIKeyXQHQWASNEPJGIT-UHFFFAOYSA-N
XLogP4.46
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.91
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]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-(1,1,1-trifluoropropan-2-yloxy)phenyl]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-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534845) is 8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]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-(1,1,1-trifluoropropan-2-yloxy)phenyl]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-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1)C(F)(F)F.
What is the InChIKey of 8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is XQHQWASNEPJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O5/c1-14(24(26,27)28)33-16-4-2-15(3-5-16)12-30-22-17-10-11-29-13-23(18(17)6-7-19(22)25)34-20(31)8-9-21(32)35-23/h2-7,14,29-30H,8-13H2,1H3.
What are the key properties of 8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 512.91 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).