4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine

C20H16ClF2N5O — CID 171069270

IUPAC4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2c(Cl)cnn2-c2cc(N3CCOCC3)ccc2N1
InChIInChI=1S/C20H16ClF2N5O/c21-13-11-24-28-17-10-12(27-6-8-29-9-7-27)4-5-16(17)25-19(26-20(13)28)18-14(22)2-1-3-15(18)23/h1-5,10-11H,6-9H2,(H,25,26)
InChIKeyFDADQAYDDUTCMU-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.14
Rot. Bonds2

About 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine

4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine (PubChem CID 171069270) has the molecular formula C20H16ClF2N5O and a molecular weight of 415.83 g/mol. Its IUPAC name is 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine.

Molecular Properties

Compound Name4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
PubChem CID171069270
Molecular FormulaC20H16ClF2N5O
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Name4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2c(Cl)cnn2-c2cc(N3CCOCC3)ccc2N1
InChIInChI=1S/C20H16ClF2N5O/c21-13-11-24-28-17-10-12(27-6-8-29-9-7-27)4-5-16(17)25-19(26-20(13)28)18-14(22)2-1-3-15(18)23/h1-5,10-11H,6-9H2,(H,25,26)
InChIKeyFDADQAYDDUTCMU-UHFFFAOYSA-N
XLogP4.14
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine?
The IUPAC name of 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine (CID 171069270) is 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine.
What is the SMILES notation for 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine?
The canonical SMILES for 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine is Fc1cccc(F)c1C1=Nc2c(Cl)cnn2-c2cc(N3CCOCC3)ccc2N1.
What is the InChIKey of 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine?
The InChIKey is FDADQAYDDUTCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O/c21-13-11-24-28-17-10-12(27-6-8-29-9-7-27)4-5-16(17)25-19(26-20(13)28)18-14(22)2-1-3-15(18)23/h1-5,10-11H,6-9H2,(H,25,26).
What are the key properties of 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine?
4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine has a molecular weight of 415.83 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine is sourced from PubChem (CID 171069270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).