20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one

C33H32ClF3N6O3 — CID 164613004

IUPAC20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCC(F)(F)CCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C33H32ClF3N6O3/c1-5-25(44)41-13-14-42(19(4)16-41)30-21-15-22(34)28-26-23(35)7-6-8-24(26)46-17-33(36,37)11-9-20-10-12-38-27(18(2)3)29(20)43(31(21)39-28)32(45)40-30/h5-8,10,12,15,18-19H,1,9,11,13-14,16-17H2,2-4H3/t19-/m0/s1
InChIKeyPDVPIZIGHONHFG-IBGZPJMESA-N
MW653.11 g/mol
LogP5.94
Rot. Bonds3

About 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one

20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one (PubChem CID 164613004) has the molecular formula C33H32ClF3N6O3 and a molecular weight of 653.11 g/mol. Its IUPAC name is 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one.

Molecular Properties

Compound Name20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one
PubChem CID164613004
Molecular FormulaC33H32ClF3N6O3
Molecular Weight653.11 g/mol
Exact Mass652.22
IUPAC Name20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCC(F)(F)CCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C33H32ClF3N6O3/c1-5-25(44)41-13-14-42(19(4)16-41)30-21-15-22(34)28-26-23(35)7-6-8-24(26)46-17-33(36,37)11-9-20-10-12-38-27(18(2)3)29(20)43(31(21)39-28)32(45)40-30/h5-8,10,12,15,18-19H,1,9,11,13-14,16-17H2,2-4H3/t19-/m0/s1
InChIKeyPDVPIZIGHONHFG-IBGZPJMESA-N
XLogP5.94
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.11
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one?
The IUPAC name of 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one (CID 164613004) is 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one.
What is the SMILES notation for 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one?
The canonical SMILES for 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCC(F)(F)CCc2ccnc(C(C)C)c2-3)[C@@H](C)C1.
What is the InChIKey of 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one?
The InChIKey is PDVPIZIGHONHFG-IBGZPJMESA-N. The full InChI is InChI=1S/C33H32ClF3N6O3/c1-5-25(44)41-13-14-42(19(4)16-41)30-21-15-22(34)28-26-23(35)7-6-8-24(26)46-17-33(36,37)11-9-20-10-12-38-27(18(2)3)29(20)43(31(21)39-28)32(45)40-30/h5-8,10,12,15,18-19H,1,9,11,13-14,16-17H2,2-4H3/t19-/m0/s1.
What are the key properties of 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one?
20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one has a molecular weight of 653.11 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-chloro-10,10,17-trifluoro-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),14,16,19,21,23,26-decaen-25-one is sourced from PubChem (CID 164613004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).