2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H47FN10O2 — CID 164948375

IUPAC2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2C=C(CCCC4CCNC(C(C)C)C43)NN2)CC1CC#N
InChIInChI=1S/C30H47FN10O2/c1-5-24(42)39-14-18(4)38(16-21(39)9-11-32)27-22-13-23(31)29-34-28(22)41(30(43)35-27)26-19(10-12-33-25(26)17(2)3)7-6-8-20-15-40(29)37-36-20/h5,15,17-19,21-23,25-29,33-34,36-37H,1,6-10,12-14,16H2,2-4H3,(H,35,43)
InChIKeyFOGNGDMTWGFEMM-UHFFFAOYSA-N
MW598.77 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164948375) has the molecular formula C30H47FN10O2 and a molecular weight of 598.77 g/mol. Its IUPAC name is 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID164948375
Molecular FormulaC30H47FN10O2
Molecular Weight598.77 g/mol
Exact Mass598.39
IUPAC Name2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2C=C(CCCC4CCNC(C(C)C)C43)NN2)CC1CC#N
InChIInChI=1S/C30H47FN10O2/c1-5-24(42)39-14-18(4)38(16-21(39)9-11-32)27-22-13-23(31)29-34-28(22)41(30(43)35-27)26-19(10-12-33-25(26)17(2)3)7-6-8-20-15-40(29)37-36-20/h5,15,17-19,21-23,25-29,33-34,36-37H,1,6-10,12-14,16H2,2-4H3,(H,35,43)
InChIKeyFOGNGDMTWGFEMM-UHFFFAOYSA-N
XLogP1.29
TPSA131.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164948375) is 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2C=C(CCCC4CCNC(C(C)C)C43)NN2)CC1CC#N.
What is the InChIKey of 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is FOGNGDMTWGFEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN10O2/c1-5-24(42)39-14-18(4)38(16-21(39)9-11-32)27-22-13-23(31)29-34-28(22)41(30(43)35-27)26-19(10-12-33-25(26)17(2)3)7-6-8-20-15-40(29)37-36-20/h5,15,17-19,21-23,25-29,33-34,36-37H,1,6-10,12-14,16H2,2-4H3,(H,35,43).
What are the key properties of 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 598.77 g/mol, XLogP of 1.29, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(21-fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164948375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).