17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one

C34H38F2N6O3 — CID 166677128

IUPAC17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one
SMILESC=CC(=O)N1CCN(C2c3cc(F)c4nc3N(C(=O)N2C)c2c(ccnc2C(C)C)CCCCOc2cccc(F)c2-4)[C@@H](C)C1
InChIInChI=1S/C34H38F2N6O3/c1-6-27(43)40-15-16-41(21(4)19-40)33-23-18-25(36)30-28-24(35)11-9-12-26(28)45-17-8-7-10-22-13-14-37-29(20(2)3)31(22)42(32(23)38-30)34(44)39(33)5/h6,9,11-14,18,20-21,33H,1,7-8,10,15-17,19H2,2-5H3/t21-,33?/m0/s1
InChIKeyCCWOLFDCYUSEIP-KEDGCLKXSA-N
MW616.71 g/mol
LogP6.18
Rot. Bonds3

About 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one

17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one (PubChem CID 166677128) has the molecular formula C34H38F2N6O3 and a molecular weight of 616.71 g/mol. Its IUPAC name is 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one.

Molecular Properties

Compound Name17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one
PubChem CID166677128
Molecular FormulaC34H38F2N6O3
Molecular Weight616.71 g/mol
Exact Mass616.30
IUPAC Name17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one
SMILESC=CC(=O)N1CCN(C2c3cc(F)c4nc3N(C(=O)N2C)c2c(ccnc2C(C)C)CCCCOc2cccc(F)c2-4)[C@@H](C)C1
InChIInChI=1S/C34H38F2N6O3/c1-6-27(43)40-15-16-41(21(4)19-40)33-23-18-25(36)30-28-24(35)11-9-12-26(28)45-17-8-7-10-22-13-14-37-29(20(2)3)31(22)42(32(23)38-30)34(44)39(33)5/h6,9,11-14,18,20-21,33H,1,7-8,10,15-17,19H2,2-5H3/t21-,33?/m0/s1
InChIKeyCCWOLFDCYUSEIP-KEDGCLKXSA-N
XLogP6.18
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
The IUPAC name of 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one (CID 166677128) is 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one.
What is the SMILES notation for 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
The canonical SMILES for 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one is C=CC(=O)N1CCN(C2c3cc(F)c4nc3N(C(=O)N2C)c2c(ccnc2C(C)C)CCCCOc2cccc(F)c2-4)[C@@H](C)C1.
What is the InChIKey of 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
The InChIKey is CCWOLFDCYUSEIP-KEDGCLKXSA-N. The full InChI is InChI=1S/C34H38F2N6O3/c1-6-27(43)40-15-16-41(21(4)19-40)33-23-18-25(36)30-28-24(35)11-9-12-26(28)45-17-8-7-10-22-13-14-37-29(20(2)3)31(22)42(32(23)38-30)34(44)39(33)5/h6,9,11-14,18,20-21,33H,1,7-8,10,15-17,19H2,2-5H3/t21-,33?/m0/s1.
What are the key properties of 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one has a molecular weight of 616.71 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-difluoro-24-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one is sourced from PubChem (CID 166677128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).