8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine

C22H22ClFN4O — CID 137485075

IUPAC8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCN1Cc2cc(Cl)ccc2-c2c(C3CCN(c4ccc(F)cn4)CC3)noc2C1
InChIInChI=1S/C22H22ClFN4O/c1-27-12-15-10-16(23)2-4-18(15)21-19(13-27)29-26-22(21)14-6-8-28(9-7-14)20-5-3-17(24)11-25-20/h2-5,10-11,14H,6-9,12-13H2,1H3
InChIKeyMQXXVGRTIAXHAK-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.86
Rot. Bonds2

About 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine

8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine (PubChem CID 137485075) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine.

Molecular Properties

Compound Name8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine
PubChem CID137485075
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCN1Cc2cc(Cl)ccc2-c2c(C3CCN(c4ccc(F)cn4)CC3)noc2C1
InChIInChI=1S/C22H22ClFN4O/c1-27-12-15-10-16(23)2-4-18(15)21-19(13-27)29-26-22(21)14-6-8-28(9-7-14)20-5-3-17(24)11-25-20/h2-5,10-11,14H,6-9,12-13H2,1H3
InChIKeyMQXXVGRTIAXHAK-UHFFFAOYSA-N
XLogP4.86
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
The IUPAC name of 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine (CID 137485075) is 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine.
What is the SMILES notation for 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
The canonical SMILES for 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine is CN1Cc2cc(Cl)ccc2-c2c(C3CCN(c4ccc(F)cn4)CC3)noc2C1.
What is the InChIKey of 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
The InChIKey is MQXXVGRTIAXHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-27-12-15-10-16(23)2-4-18(15)21-19(13-27)29-26-22(21)14-6-8-28(9-7-14)20-5-3-17(24)11-25-20/h2-5,10-11,14H,6-9,12-13H2,1H3.
What are the key properties of 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine has a molecular weight of 412.90 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine is sourced from PubChem (CID 137485075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).