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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C29H45FN10O2 — CID 164995972

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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC24)N2C=C(CCCC4CCNC(C(C)C)C43)NN2)CC1CC#N
InChIInChI=1S/C29H45FN10O2/c1-4-23(41)38-13-12-37(16-20(38)8-10-31)26-21-14-22(30)28-33-27(21)40(29(42)34-26)25-18(9-11-32-24(25)17(2)3)6-5-7-19-15-39(28)36-35-19/h4,15,17-18,20-22,24-28,32-33,35-36H,1,5-9,11-14,16H2,2-3H3,(H,34,42)
InChIKeyHFRWFBBDQHBNAC-UHFFFAOYSA-N
MW584.75 g/mol
LogP0.90
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)-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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164995972) has the molecular formula C29H45FN10O2 and a molecular weight of 584.75 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)-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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID164995972
Molecular FormulaC29H45FN10O2
Molecular Weight584.75 g/mol
Exact Mass584.37
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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC24)N2C=C(CCCC4CCNC(C(C)C)C43)NN2)CC1CC#N
InChIInChI=1S/C29H45FN10O2/c1-4-23(41)38-13-12-37(16-20(38)8-10-31)26-21-14-22(30)28-33-27(21)40(29(42)34-26)25-18(9-11-32-24(25)17(2)3)6-5-7-19-15-39(28)36-35-19/h4,15,17-18,20-22,24-28,32-33,35-36H,1,5-9,11-14,16H2,2-3H3,(H,34,42)
InChIKeyHFRWFBBDQHBNAC-UHFFFAOYSA-N
XLogP0.90
TPSA131.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 50.90
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)-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)-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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164995972) 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)-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)-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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is HFRWFBBDQHBNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN10O2/c1-4-23(41)38-13-12-37(16-20(38)8-10-31)26-21-14-22(30)28-33-27(21)40(29(42)34-26)25-18(9-11-32-24(25)17(2)3)6-5-7-19-15-39(28)36-35-19/h4,15,17-18,20-22,24-28,32-33,35-36H,1,5-9,11-14,16H2,2-3H3,(H,34,42).
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)-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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 584.75 g/mol, XLogP of 0.90, 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)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164995972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).