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

C30H29FN6O2 — CID 172516231

IUPAC19-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
SMILESCn1cc(-c2cc3cc(c2)N2CCOC(C2)C(C)(C)COc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)cn1
InChIInChI=1S/C30H29FN6O2/c1-30(2)17-39-26-6-4-5-23(31)28(26)24-12-22-25(14-32-24)34-35-29(22)19-9-18(20-13-33-36(3)15-20)10-21(11-19)37-7-8-38-27(30)16-37/h4-6,9-15,27H,7-8,16-17H2,1-3H3,(H,34,35)
InChIKeyCZYGEVCCFHNRLQ-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.46
Rot. Bonds1

About 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

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 (PubChem CID 172516231) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID172516231
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC Name19-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
SMILESCn1cc(-c2cc3cc(c2)N2CCOC(C2)C(C)(C)COc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)cn1
InChIInChI=1S/C30H29FN6O2/c1-30(2)17-39-26-6-4-5-23(31)28(26)24-12-22-25(14-32-24)34-35-29(22)19-9-18(20-13-33-36(3)15-20)10-21(11-19)37-7-8-38-27(30)16-37/h4-6,9-15,27H,7-8,16-17H2,1-3H3,(H,34,35)
InChIKeyCZYGEVCCFHNRLQ-UHFFFAOYSA-N
XLogP5.46
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cc3cc(c2)N2CCOC(C2)C(C)(C)COc2cccc(F)c2-c2cc4c-3n[nH]c4cn2)cn1.
What is the InChIKey of 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?
The InChIKey is CZYGEVCCFHNRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-30(2)17-39-26-6-4-5-23(31)28(26)24-12-22-25(14-32-24)34-35-29(22)19-9-18(20-13-33-36(3)15-20)10-21(11-19)37-7-8-38-27(30)16-37/h4-6,9-15,27H,7-8,16-17H2,1-3H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 524.60 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172516231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).