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

C27H30ClFN2O5 — CID 140534840

IUPAC8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(C)(C)CC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c(F)c1
InChIInChI=1S/C27H30ClFN2O5/c1-26(2,3)13-22(32)16-4-5-17(21(29)12-16)14-31-25-18-10-11-30-15-27(19(18)6-7-20(25)28)35-23(33)8-9-24(34)36-27/h4-7,12,30-31H,8-11,13-15H2,1-3H3
InChIKeyOFSZNHUIOQRCPA-UHFFFAOYSA-N
MW517.00 g/mol
LogP4.89
Rot. Bonds5

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

8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534840) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is 8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]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-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534840
Molecular FormulaC27H30ClFN2O5
Molecular Weight517.00 g/mol
Exact Mass516.18
IUPAC Name8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(C)(C)CC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c(F)c1
InChIInChI=1S/C27H30ClFN2O5/c1-26(2,3)13-22(32)16-4-5-17(21(29)12-16)14-31-25-18-10-11-30-15-27(19(18)6-7-20(25)28)35-23(33)8-9-24(34)36-27/h4-7,12,30-31H,8-11,13-15H2,1-3H3
InChIKeyOFSZNHUIOQRCPA-UHFFFAOYSA-N
XLogP4.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]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-dimethylbutanoyl)-2-fluorophenyl]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-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534840) is 8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]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-dimethylbutanoyl)-2-fluorophenyl]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-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC(C)(C)CC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c(F)c1.
What is the InChIKey of 8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is OFSZNHUIOQRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/c1-26(2,3)13-22(32)16-4-5-17(21(29)12-16)14-31-25-18-10-11-30-15-27(19(18)6-7-20(25)28)35-23(33)8-9-24(34)36-27/h4-7,12,30-31H,8-11,13-15H2,1-3H3.
What are the key properties of 8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-(3,3-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 517.00 g/mol, XLogP of 4.89, 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-(3,3-dimethylbutanoyl)-2-fluorophenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).