(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

C26H26ClFN4O3 — CID 173143678

IUPAC(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCCc1cn(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)cc(F)c3-n3cccc32)nn1
InChIInChI=1S/C26H26ClFN4O3/c1-4-17-15-31(30-29-17)12-10-22-21-8-6-11-32(21)24-19(13-16(27)14-20(24)28)25(35-22)18-7-5-9-23(33-2)26(18)34-3/h5-9,11,13-15,22,25H,4,10,12H2,1-3H3/t22-,25-/m1/s1
InChIKeyCXLSFJUPNDXMLS-RCZVLFRGSA-N
MW496.97 g/mol
LogP5.69
Rot. Bonds7

About (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (PubChem CID 173143678) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
PubChem CID173143678
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCCc1cn(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)cc(F)c3-n3cccc32)nn1
InChIInChI=1S/C26H26ClFN4O3/c1-4-17-15-31(30-29-17)12-10-22-21-8-6-11-32(21)24-19(13-16(27)14-20(24)28)25(35-22)18-7-5-9-23(33-2)26(18)34-3/h5-9,11,13-15,22,25H,4,10,12H2,1-3H3/t22-,25-/m1/s1
InChIKeyCXLSFJUPNDXMLS-RCZVLFRGSA-N
XLogP5.69
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The IUPAC name of (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (CID 173143678) is (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is CCc1cn(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)cc(F)c3-n3cccc32)nn1.
What is the InChIKey of (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The InChIKey is CXLSFJUPNDXMLS-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-4-17-15-31(30-29-17)12-10-22-21-8-6-11-32(21)24-19(13-16(27)14-20(24)28)25(35-22)18-7-5-9-23(33-2)26(18)34-3/h5-9,11,13-15,22,25H,4,10,12H2,1-3H3/t22-,25-/m1/s1.
What are the key properties of (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine has a molecular weight of 496.97 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 173143678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).