23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one

C35H57F2N9O2 — CID 164974823

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C35H57F2N9O2/c1-7-29(47)43-15-21(5)44(16-20(43)4)33-24-14-26(37)31-30-25(36)11-9-12-27(30)45-18-22(40-41-45)17-42(6)28-13-8-10-23(19(2)3)32(28)46(34(24)38-31)35(48)39-33/h7,18-21,23-28,30-34,38,40-41H,1,8-17H2,2-6H3,(H,39,48)/t20-,21+,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m1/s1
InChIKeyQQPAIAYEPWXEMH-FLQUIUSZSA-N
MW673.90 g/mol
LogP2.90
Rot. Bonds3

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (PubChem CID 164974823) has the molecular formula C35H57F2N9O2 and a molecular weight of 673.90 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one.

Molecular Properties

Compound Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
PubChem CID164974823
Molecular FormulaC35H57F2N9O2
Molecular Weight673.90 g/mol
Exact Mass673.46
IUPAC Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C35H57F2N9O2/c1-7-29(47)43-15-21(5)44(16-20(43)4)33-24-14-26(37)31-30-25(36)11-9-12-27(30)45-18-22(40-41-45)17-42(6)28-13-8-10-23(19(2)3)32(28)46(34(24)38-31)35(48)39-33/h7,18-21,23-28,30-34,38,40-41H,1,8-17H2,2-6H3,(H,39,48)/t20-,21+,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m1/s1
InChIKeyQQPAIAYEPWXEMH-FLQUIUSZSA-N
XLogP2.90
TPSA98.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.90
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (CID 164974823) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one.
What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)C[C@H]1C.
What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The InChIKey is QQPAIAYEPWXEMH-FLQUIUSZSA-N. The full InChI is InChI=1S/C35H57F2N9O2/c1-7-29(47)43-15-21(5)44(16-20(43)4)33-24-14-26(37)31-30-25(36)11-9-12-27(30)45-18-22(40-41-45)17-42(6)28-13-8-10-23(19(2)3)32(28)46(34(24)38-31)35(48)39-33/h7,18-21,23-28,30-34,38,40-41H,1,8-17H2,2-6H3,(H,39,48)/t20-,21+,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one has a molecular weight of 673.90 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one is sourced from PubChem (CID 164974823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).