3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine

C30H24F3N3O2 — CID 144833331

IUPAC3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine
SMILESCOc1ccc(C(F)(F)F)cc1N1c2cccc3c2C2c4c(cccc4N(CCCN)c4cccc1c42)O3
InChIInChI=1S/C30H24F3N3O2/c1-37-23-13-12-17(30(31,32)33)16-22(23)36-20-8-2-6-18-26(20)29-27-19(35(18)15-5-14-34)7-3-10-24(27)38-25-11-4-9-21(36)28(25)29/h2-4,6-13,16,29H,5,14-15,34H2,1H3
InChIKeyDMOFAVBVWJXKJN-UHFFFAOYSA-N
MW515.54 g/mol
LogP7.58
Rot. Bonds5

About 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine

3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine (PubChem CID 144833331) has the molecular formula C30H24F3N3O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine.

Molecular Properties

Compound Name3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine
PubChem CID144833331
Molecular FormulaC30H24F3N3O2
Molecular Weight515.54 g/mol
Exact Mass515.18
IUPAC Name3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine
SMILESCOc1ccc(C(F)(F)F)cc1N1c2cccc3c2C2c4c(cccc4N(CCCN)c4cccc1c42)O3
InChIInChI=1S/C30H24F3N3O2/c1-37-23-13-12-17(30(31,32)33)16-22(23)36-20-8-2-6-18-26(20)29-27-19(35(18)15-5-14-34)7-3-10-24(27)38-25-11-4-9-21(36)28(25)29/h2-4,6-13,16,29H,5,14-15,34H2,1H3
InChIKeyDMOFAVBVWJXKJN-UHFFFAOYSA-N
XLogP7.58
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine?
The IUPAC name of 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine (CID 144833331) is 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine.
What is the SMILES notation for 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine?
The canonical SMILES for 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine is COc1ccc(C(F)(F)F)cc1N1c2cccc3c2C2c4c(cccc4N(CCCN)c4cccc1c42)O3.
What is the InChIKey of 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine?
The InChIKey is DMOFAVBVWJXKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O2/c1-37-23-13-12-17(30(31,32)33)16-22(23)36-20-8-2-6-18-26(20)29-27-19(35(18)15-5-14-34)7-3-10-24(27)38-25-11-4-9-21(36)28(25)29/h2-4,6-13,16,29H,5,14-15,34H2,1H3.
What are the key properties of 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine?
3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine has a molecular weight of 515.54 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[22-[2-methoxy-5-(trifluoromethyl)phenyl]-8-oxa-14,22-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-yl]propan-1-amine is sourced from PubChem (CID 144833331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).