15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene

C25H24FN5O2 — CID 172516111

IUPAC15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene
SMILESCN1CCN(c2ccc3cc2OCCOc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)CC1
InChIInChI=1S/C25H24FN5O2/c1-30-7-9-31(10-8-30)21-6-5-16-13-23(21)33-12-11-32-22-4-2-3-18(26)24(22)19-14-17-20(15-27-19)28-29-25(16)17/h2-6,13-15H,7-12H2,1H3,(H,28,29)
InChIKeyGRVBBXNMEQHDPA-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.95
Rot. Bonds1

About 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene

15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene (PubChem CID 172516111) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene.

Molecular Properties

Compound Name15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene
PubChem CID172516111
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene
SMILESCN1CCN(c2ccc3cc2OCCOc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)CC1
InChIInChI=1S/C25H24FN5O2/c1-30-7-9-31(10-8-30)21-6-5-16-13-23(21)33-12-11-32-22-4-2-3-18(26)24(22)19-14-17-20(15-27-19)28-29-25(16)17/h2-6,13-15H,7-12H2,1H3,(H,28,29)
InChIKeyGRVBBXNMEQHDPA-UHFFFAOYSA-N
XLogP3.95
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene?
The IUPAC name of 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene (CID 172516111) is 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene.
What is the SMILES notation for 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene?
The canonical SMILES for 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene is CN1CCN(c2ccc3cc2OCCOc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)CC1.
What is the InChIKey of 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene?
The InChIKey is GRVBBXNMEQHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-30-7-9-31(10-8-30)21-6-5-16-13-23(21)33-12-11-32-22-4-2-3-18(26)24(22)19-14-17-20(15-27-19)28-29-25(16)17/h2-6,13-15H,7-12H2,1H3,(H,28,29).
What are the key properties of 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene?
15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene has a molecular weight of 445.50 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene is sourced from PubChem (CID 172516111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).