3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one

C32H34F2N8O2 — CID 167069742

IUPAC3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2F)NCCCNc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C32H34F2N8O2/c1-5-26(43)40-13-14-41(19(4)17-40)30-22-16-24(34)28-21-15-20(7-8-23(21)33)35-10-6-11-36-25-9-12-37-27(18(2)3)29(25)42(31(22)38-28)32(44)39-30/h5,7-9,12,15-16,18-19,35-36H,1,6,10-11,13-14,17H2,2-4H3/t19-/m0/s1
InChIKeyMIEZPWJBMPCYCE-IBGZPJMESA-N
MW600.67 g/mol
LogP4.69
Rot. Bonds3

About 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one

3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one (PubChem CID 167069742) has the molecular formula C32H34F2N8O2 and a molecular weight of 600.67 g/mol. Its IUPAC name is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one.

Molecular Properties

Compound Name3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
PubChem CID167069742
Molecular FormulaC32H34F2N8O2
Molecular Weight600.67 g/mol
Exact Mass600.28
IUPAC Name3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2F)NCCCNc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C32H34F2N8O2/c1-5-26(43)40-13-14-41(19(4)17-40)30-22-16-24(34)28-21-15-20(7-8-23(21)33)35-10-6-11-36-25-9-12-37-27(18(2)3)29(25)42(31(22)38-28)32(44)39-30/h5,7-9,12,15-16,18-19,35-36H,1,6,10-11,13-14,17H2,2-4H3/t19-/m0/s1
InChIKeyMIEZPWJBMPCYCE-IBGZPJMESA-N
XLogP4.69
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one with MolForge

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

Launch Full Analysis

Related Compounds

3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
CID 164773317
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
CID 165023201
18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione
CID 164773211
7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281903
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164773043
6-fluoro-7-(6-fluoro-2-hydroxy-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235769
7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 162732784
6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281252
7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 164523555
3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid
CID 175271221
22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one
CID 155448455
16-chloro-19-fluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,23,26-pentazapentacyclo[16.6.2.12,6.113,17.021,25]octacosa-2,4,6(28),13(27),14,16,18,20,22,25-decaen-24-one
CID 164772768

Frequently Asked Questions

What is the IUPAC name of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?
The IUPAC name of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one (CID 167069742) is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one.
What is the SMILES notation for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?
The canonical SMILES for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cc(ccc2F)NCCCNc2ccnc(C(C)C)c2-3)[C@@H](C)C1.
What is the InChIKey of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?
The InChIKey is MIEZPWJBMPCYCE-IBGZPJMESA-N. The full InChI is InChI=1S/C32H34F2N8O2/c1-5-26(43)40-13-14-41(19(4)17-40)30-22-16-24(34)28-21-15-20(7-8-23(21)33)35-10-6-11-36-25-9-12-37-27(18(2)3)29(25)42(31(22)38-28)32(44)39-30/h5,7-9,12,15-16,18-19,35-36H,1,6,10-11,13-14,17H2,2-4H3/t19-/m0/s1.
What are the key properties of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one?
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one has a molecular weight of 600.67 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,11,15,18,20,25-hexazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one is sourced from PubChem (CID 167069742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).