2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H49FN10O2 — CID 164976316

IUPAC2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2NNC=C2CCCCC2CCNC(C(C)C)C23)CC1CC#N
InChIInChI=1S/C31H49FN10O2/c1-5-25(43)40-16-19(4)39(17-22(40)10-12-33)28-23-14-24(32)30-36-29(23)41(31(44)37-28)27-20(11-13-34-26(27)18(2)3)8-6-7-9-21-15-35-38-42(21)30/h5,15,18-20,22-24,26-30,34-36,38H,1,6-11,13-14,16-17H2,2-4H3,(H,37,44)
InChIKeyBTFADGNBMGRGKB-UHFFFAOYSA-N
MW612.80 g/mol
LogP1.68
Rot. Bonds4

About 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164976316) has the molecular formula C31H49FN10O2 and a molecular weight of 612.80 g/mol. Its IUPAC name is 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID164976316
Molecular FormulaC31H49FN10O2
Molecular Weight612.80 g/mol
Exact Mass612.40
IUPAC Name2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2NNC=C2CCCCC2CCNC(C(C)C)C23)CC1CC#N
InChIInChI=1S/C31H49FN10O2/c1-5-25(43)40-16-19(4)39(17-22(40)10-12-33)28-23-14-24(32)30-36-29(23)41(31(44)37-28)27-20(11-13-34-26(27)18(2)3)8-6-7-9-21-15-35-38-42(21)30/h5,15,18-20,22-24,26-30,34-36,38H,1,6-11,13-14,16-17H2,2-4H3,(H,37,44)
InChIKeyBTFADGNBMGRGKB-UHFFFAOYSA-N
XLogP1.68
TPSA131.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.80
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-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-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164976316) is 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CC(C)N(C2NC(=O)N3C4NC(C(F)CC24)N2NNC=C2CCCCC2CCNC(C(C)C)C23)CC1CC#N.
What is the InChIKey of 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is BTFADGNBMGRGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49FN10O2/c1-5-25(43)40-16-19(4)39(17-22(40)10-12-33)28-23-14-24(32)30-36-29(23)41(31(44)37-28)27-20(11-13-34-26(27)18(2)3)8-6-7-9-21-15-35-38-42(21)30/h5,15,18-20,22-24,26-30,34-36,38H,1,6-11,13-14,16-17H2,2-4H3,(H,37,44).
What are the key properties of 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 612.80 g/mol, XLogP of 1.68, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(23-fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164976316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).