18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene

C27H29FN6O2 — CID 172516178

IUPAC18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
SMILESCN1CCN(c2ccc3cc2OCCNCCOc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)CC1
InChIInChI=1S/C27H29FN6O2/c1-33-9-11-34(12-10-33)23-6-5-18-15-25(23)36-14-8-29-7-13-35-24-4-2-3-20(28)26(24)21-16-19-22(17-30-21)31-32-27(18)19/h2-6,15-17,29H,7-14H2,1H3,(H,31,32)
InChIKeyPIURDRSXSHHYQS-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.54
Rot. Bonds1

About 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene

18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene (PubChem CID 172516178) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene.

Molecular Properties

Compound Name18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
PubChem CID172516178
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
SMILESCN1CCN(c2ccc3cc2OCCNCCOc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)CC1
InChIInChI=1S/C27H29FN6O2/c1-33-9-11-34(12-10-33)23-6-5-18-15-25(23)36-14-8-29-7-13-35-24-4-2-3-20(28)26(24)21-16-19-22(17-30-21)31-32-27(18)19/h2-6,15-17,29H,7-14H2,1H3,(H,31,32)
InChIKeyPIURDRSXSHHYQS-UHFFFAOYSA-N
XLogP3.54
TPSA78.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene with MolForge

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Related Compounds

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
17-fluoro-8-methyl-5-(4-methylpiperazin-1-yl)-12-oxa-8,20,23,24-tetrazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516174
17-fluoro-5-(4-methylpiperazin-1-yl)-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516088
16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene
CID 172516165
14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
CID 172516192
7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 172516203
5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
CID 134327883
17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516074
17-fluoro-5-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516177
19-fluoro-12,12-dimethyl-4-(1-methylpyrazol-4-yl)-10,14-dioxa-7,22,25,26-tetrazahexacyclo[19.5.2.12,6.17,11.015,20.024,27]triaconta-1(26),2(30),3,5,15(20),16,18,21,23,27-decaene
CID 172516231
6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 134328012
1-[3,5-difluoro-4-[3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine
CID 134327802

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene?
The IUPAC name of 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene (CID 172516178) is 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene.
What is the SMILES notation for 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene?
The canonical SMILES for 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene is CN1CCN(c2ccc3cc2OCCNCCOc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)CC1.
What is the InChIKey of 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene?
The InChIKey is PIURDRSXSHHYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-33-9-11-34(12-10-33)23-6-5-18-15-25(23)36-14-8-29-7-13-35-24-4-2-3-20(28)26(24)21-16-19-22(17-30-21)31-32-27(18)19/h2-6,15-17,29H,7-14H2,1H3,(H,31,32).
What are the key properties of 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene?
18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene has a molecular weight of 488.57 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene is sourced from PubChem (CID 172516178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).