ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

C24H28F3N3O4 — CID 118754784

IUPACethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)CC1
InChIInChI=1S/C24H28F3N3O4/c1-3-33-23(31)29-8-6-19(7-9-29)30-10-11-34-22-17(15-30)12-16(13-21(22)32-2)20-5-4-18(14-28-20)24(25,26)27/h4-5,12-14,19H,3,6-11,15H2,1-2H3
InChIKeyIAIQKVDQHFMLMF-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.59
Rot. Bonds4

About ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate (PubChem CID 118754784) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
PubChem CID118754784
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Nameethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)CC1
InChIInChI=1S/C24H28F3N3O4/c1-3-33-23(31)29-8-6-19(7-9-29)30-10-11-34-22-17(15-30)12-16(13-21(22)32-2)20-5-4-18(14-28-20)24(25,26)27/h4-5,12-14,19H,3,6-11,15H2,1-2H3
InChIKeyIAIQKVDQHFMLMF-UHFFFAOYSA-N
XLogP4.59
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate (CID 118754784) is ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)CC1.
What is the InChIKey of ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate?
The InChIKey is IAIQKVDQHFMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-3-33-23(31)29-8-6-19(7-9-29)30-10-11-34-22-17(15-30)12-16(13-21(22)32-2)20-5-4-18(14-28-20)24(25,26)27/h4-5,12-14,19H,3,6-11,15H2,1-2H3.
What are the key properties of ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate?
ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118754784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).