15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one

C33H26FN7O3 — CID 142953575

IUPAC15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
SMILESO=c1c(C2OCC2N2CCN(c3ncccn3)CC2)cn2c3c(c(-n4ccnc4)c(F)cc13)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C33H26FN7O3/c34-24-16-22-28-32(29(24)40-11-10-35-19-40)44-26-7-6-20-4-1-2-5-21(20)27(26)41(28)17-23(30(22)42)31-25(18-43-31)38-12-14-39(15-13-38)33-36-8-3-9-37-33/h1-11,16-17,19,25,31H,12-15,18H2
InChIKeyCTWIPRGRDZRIJX-UHFFFAOYSA-N
MW587.62 g/mol
LogP4.63
Rot. Bonds4

About 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one

15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one (PubChem CID 142953575) has the molecular formula C33H26FN7O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one.

Molecular Properties

Compound Name15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
PubChem CID142953575
Molecular FormulaC33H26FN7O3
Molecular Weight587.62 g/mol
Exact Mass587.21
IUPAC Name15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
SMILESO=c1c(C2OCC2N2CCN(c3ncccn3)CC2)cn2c3c(c(-n4ccnc4)c(F)cc13)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C33H26FN7O3/c34-24-16-22-28-32(29(24)40-11-10-35-19-40)44-26-7-6-20-4-1-2-5-21(20)27(26)41(28)17-23(30(22)42)31-25(18-43-31)38-12-14-39(15-13-38)33-36-8-3-9-37-33/h1-11,16-17,19,25,31H,12-15,18H2
InChIKeyCTWIPRGRDZRIJX-UHFFFAOYSA-N
XLogP4.63
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.62
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?
The IUPAC name of 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one (CID 142953575) is 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one.
What is the SMILES notation for 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?
The canonical SMILES for 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one is O=c1c(C2OCC2N2CCN(c3ncccn3)CC2)cn2c3c(c(-n4ccnc4)c(F)cc13)Oc1ccc3ccccc3c1-2.
What is the InChIKey of 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?
The InChIKey is CTWIPRGRDZRIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN7O3/c34-24-16-22-28-32(29(24)40-11-10-35-19-40)44-26-7-6-20-4-1-2-5-21(20)27(26)41(28)17-23(30(22)42)31-25(18-43-31)38-12-14-39(15-13-38)33-36-8-3-9-37-33/h1-11,16-17,19,25,31H,12-15,18H2.
What are the key properties of 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?
15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one has a molecular weight of 587.62 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-imidazol-1-yl-19-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxetan-2-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one is sourced from PubChem (CID 142953575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).