1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C19H10Cl2F3N5O2 — CID 11576375

IUPAC1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc2c(c1)C=Nc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H10Cl2F3N5O2/c20-13-3-1-11(6-12(13)19(22,23)24)29-18(30)28-10-2-4-14-9(5-10)7-25-15-16(21)26-8-27-17(15)31-14/h1-8H,(H2,28,29,30)
InChIKeyRGGIEVPMRLEMRX-UHFFFAOYSA-N
MW468.22 g/mol
LogP6.30
Rot. Bonds2

About 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11576375) has the molecular formula C19H10Cl2F3N5O2 and a molecular weight of 468.22 g/mol. Its IUPAC name is 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID11576375
Molecular FormulaC19H10Cl2F3N5O2
Molecular Weight468.22 g/mol
Exact Mass467.02
IUPAC Name1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc2c(c1)C=Nc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H10Cl2F3N5O2/c20-13-3-1-11(6-12(13)19(22,23)24)29-18(30)28-10-2-4-14-9(5-10)7-25-15-16(21)26-8-27-17(15)31-14/h1-8H,(H2,28,29,30)
InChIKeyRGGIEVPMRLEMRX-UHFFFAOYSA-N
XLogP6.30
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.22
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 11576375) is 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc2c(c1)C=Nc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is RGGIEVPMRLEMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N5O2/c20-13-3-1-11(6-12(13)19(22,23)24)29-18(30)28-10-2-4-14-9(5-10)7-25-15-16(21)26-8-27-17(15)31-14/h1-8H,(H2,28,29,30).
What are the key properties of 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 468.22 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11576375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).