6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C28H28ClFN4O4 — CID 69383625

IUPAC6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCOc1cc(C=CC(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N2C(=O)NC3(CC3)C2=O)cc1Cl
InChIInChI=1S/C28H28ClFN4O4/c1-38-24-12-18(23(13-22(24)29)34-26(36)28(10-11-28)31-27(34)37)4-9-25(35)33-20-7-8-21(33)16-32(15-20)14-17-2-5-19(30)6-3-17/h2-6,9,12-13,20-21H,7-8,10-11,14-16H2,1H3,(H,31,37)
InChIKeyBSFXEVNXFGPXCL-UHFFFAOYSA-N
MW539.01 g/mol
LogP3.97
Rot. Bonds6

About 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 69383625) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID69383625
Molecular FormulaC28H28ClFN4O4
Molecular Weight539.01 g/mol
Exact Mass538.18
IUPAC Name6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCOc1cc(C=CC(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N2C(=O)NC3(CC3)C2=O)cc1Cl
InChIInChI=1S/C28H28ClFN4O4/c1-38-24-12-18(23(13-22(24)29)34-26(36)28(10-11-28)31-27(34)37)4-9-25(35)33-20-7-8-21(33)16-32(15-20)14-17-2-5-19(30)6-3-17/h2-6,9,12-13,20-21H,7-8,10-11,14-16H2,1H3,(H,31,37)
InChIKeyBSFXEVNXFGPXCL-UHFFFAOYSA-N
XLogP3.97
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 69383625) is 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is COc1cc(C=CC(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(N2C(=O)NC3(CC3)C2=O)cc1Cl.
What is the InChIKey of 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is BSFXEVNXFGPXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-38-24-12-18(23(13-22(24)29)34-26(36)28(10-11-28)31-27(34)37)4-9-25(35)33-20-7-8-21(33)16-32(15-20)14-17-2-5-19(30)6-3-17/h2-6,9,12-13,20-21H,7-8,10-11,14-16H2,1H3,(H,31,37).
What are the key properties of 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 539.01 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 69383625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).