14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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

C30H25FN6O3 — CID 58744075

IUPAC14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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
SMILESCN(C)c1c(F)cc2c(=O)c(C(=O)N3CCN(c4ncccn4)CC3)cn3c2c1Oc1ccc2ccccc2c1-3
InChIInChI=1S/C30H25FN6O3/c1-34(2)26-22(31)16-20-25-28(26)40-23-9-8-18-6-3-4-7-19(18)24(23)37(25)17-21(27(20)38)29(39)35-12-14-36(15-13-35)30-32-10-5-11-33-30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyRTLUTNUDTZLJGZ-UHFFFAOYSA-N
MW536.57 g/mol
LogP4.21
Rot. Bonds3

About 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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

14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 58744075) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 Name14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 CID58744075
Molecular FormulaC30H25FN6O3
Molecular Weight536.57 g/mol
Exact Mass536.20
IUPAC Name14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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
SMILESCN(C)c1c(F)cc2c(=O)c(C(=O)N3CCN(c4ncccn4)CC3)cn3c2c1Oc1ccc2ccccc2c1-3
InChIInChI=1S/C30H25FN6O3/c1-34(2)26-22(31)16-20-25-28(26)40-23-9-8-18-6-3-4-7-19(18)24(23)37(25)17-21(27(20)38)29(39)35-12-14-36(15-13-35)30-32-10-5-11-33-30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyRTLUTNUDTZLJGZ-UHFFFAOYSA-N
XLogP4.21
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 58744075) is 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 CN(C)c1c(F)cc2c(=O)c(C(=O)N3CCN(c4ncccn4)CC3)cn3c2c1Oc1ccc2ccccc2c1-3.
What is the InChIKey of 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 RTLUTNUDTZLJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3/c1-34(2)26-22(31)16-20-25-28(26)40-23-9-8-18-6-3-4-7-19(18)24(23)37(25)17-21(27(20)38)29(39)35-12-14-36(15-13-35)30-32-10-5-11-33-30/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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?
14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 536.57 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(dimethylamino)-15-fluoro-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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 58744075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).