N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide

C23H25F3N4O3 — CID 42689463

IUPACN-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(OC)cc32)CC1
InChIInChI=1S/C23H25F3N4O3/c1-3-27-22(31)30-10-4-9-29(11-12-30)21-17-14-16(32-2)6-8-19(17)33-20-7-5-15(23(24,25)26)13-18(20)28-21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,27,31)
InChIKeyDLJDRNZYSKZVDG-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.64
Rot. Bonds2

About N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide

N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (PubChem CID 42689463) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
PubChem CID42689463
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC NameN-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(OC)cc32)CC1
InChIInChI=1S/C23H25F3N4O3/c1-3-27-22(31)30-10-4-9-29(11-12-30)21-17-14-16(32-2)6-8-19(17)33-20-7-5-15(23(24,25)26)13-18(20)28-21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,27,31)
InChIKeyDLJDRNZYSKZVDG-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone
CID 42688742
N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689446
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747
2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
CID 42688684
N-(3-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689440
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688686
(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688467
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615
6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42876022
[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42688462

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (CID 42689463) is N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(OC)cc32)CC1.
What is the InChIKey of N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is DLJDRNZYSKZVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-3-27-22(31)30-10-4-9-29(11-12-30)21-17-14-16(32-2)6-8-19(17)33-20-7-5-15(23(24,25)26)13-18(20)28-21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,27,31).
What are the key properties of N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42689463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).