4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine

C29H38F2N6O2S — CID 70893908

IUPAC4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(F)(F)C2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H38F2N6O2S/c1-38-25-6-5-22-4-2-9-32-26(22)27(25)36-11-3-10-35(14-15-36)24(7-12-34-13-8-29(30,31)21-34)23-20-40-28(33-23)37-16-18-39-19-17-37/h2,4-6,9,20,24H,3,7-8,10-19,21H2,1H3
InChIKeyXFKIVYGITPFBLE-UHFFFAOYSA-N
MW572.73 g/mol
LogP4.52
Rot. Bonds8

About 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine

4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine (PubChem CID 70893908) has the molecular formula C29H38F2N6O2S and a molecular weight of 572.73 g/mol. Its IUPAC name is 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine
PubChem CID70893908
Molecular FormulaC29H38F2N6O2S
Molecular Weight572.73 g/mol
Exact Mass572.27
IUPAC Name4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(F)(F)C2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H38F2N6O2S/c1-38-25-6-5-22-4-2-9-32-26(22)27(25)36-11-3-10-35(14-15-36)24(7-12-34-13-8-29(30,31)21-34)23-20-40-28(33-23)37-16-18-39-19-17-37/h2,4-6,9,20,24H,3,7-8,10-19,21H2,1H3
InChIKeyXFKIVYGITPFBLE-UHFFFAOYSA-N
XLogP4.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine (CID 70893908) is 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine is COc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(F)(F)C2)c2csc(N3CCOCC3)n2)CC1.
What is the InChIKey of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is XFKIVYGITPFBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O2S/c1-38-25-6-5-22-4-2-9-32-26(22)27(25)36-11-3-10-35(14-15-36)24(7-12-34-13-8-29(30,31)21-34)23-20-40-28(33-23)37-16-18-39-19-17-37/h2,4-6,9,20,24H,3,7-8,10-19,21H2,1H3.
What are the key properties of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine?
4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 572.73 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 70893908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).