N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide

C35H50FN5O5 — CID 155025003

IUPACN-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(NC(=O)C(NC(=O)c2ccoc2C(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C35H50FN5O5/c1-6-29(42)38-30(35(45)41-18-16-40(5)17-19-41)23(4)25-13-14-28(27(36)21-25)37-34(44)31(24-11-9-7-8-10-12-24)39-33(43)26-15-20-46-32(26)22(2)3/h13-15,20-24,30-31H,6-12,16-19H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)
InChIKeyQDTAOBOEACBSNP-UHFFFAOYSA-N
MW639.81 g/mol
LogP5.02
Rot. Bonds11

About N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide

N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide (PubChem CID 155025003) has the molecular formula C35H50FN5O5 and a molecular weight of 639.81 g/mol. Its IUPAC name is N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
PubChem CID155025003
Molecular FormulaC35H50FN5O5
Molecular Weight639.81 g/mol
Exact Mass639.38
IUPAC NameN-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(NC(=O)C(NC(=O)c2ccoc2C(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C35H50FN5O5/c1-6-29(42)38-30(35(45)41-18-16-40(5)17-19-41)23(4)25-13-14-28(27(36)21-25)37-34(44)31(24-11-9-7-8-10-12-24)39-33(43)26-15-20-46-32(26)22(2)3/h13-15,20-24,30-31H,6-12,16-19H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)
InChIKeyQDTAOBOEACBSNP-UHFFFAOYSA-N
XLogP5.02
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide?
The IUPAC name of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide (CID 155025003) is N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide.
What is the SMILES notation for N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide?
The canonical SMILES for N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide is CCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(NC(=O)C(NC(=O)c2ccoc2C(C)C)C2CCCCCC2)c(F)c1.
What is the InChIKey of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide?
The InChIKey is QDTAOBOEACBSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50FN5O5/c1-6-29(42)38-30(35(45)41-18-16-40(5)17-19-41)23(4)25-13-14-28(27(36)21-25)37-34(44)31(24-11-9-7-8-10-12-24)39-33(43)26-15-20-46-32(26)22(2)3/h13-15,20-24,30-31H,6-12,16-19H2,1-5H3,(H,37,44)(H,38,42)(H,39,43).
What are the key properties of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide?
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide has a molecular weight of 639.81 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide is sourced from PubChem (CID 155025003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).