(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone

C23H27FN4O2 — CID 129102555

IUPAC(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2ccc(N3CCCCC3)cc21
InChIInChI=1S/C23H27FN4O2/c24-17-12-16-15-28(23(29)21-6-2-5-11-30-21)20-13-18(27-9-3-1-4-10-27)7-8-19(20)26-22(16)25-14-17/h7-8,12-14,21H,1-6,9-11,15H2,(H,25,26)
InChIKeyWCHRRNCZAFPFKB-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.37
Rot. Bonds2

About (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone

(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone (PubChem CID 129102555) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
PubChem CID129102555
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2ccc(N3CCCCC3)cc21
InChIInChI=1S/C23H27FN4O2/c24-17-12-16-15-28(23(29)21-6-2-5-11-30-21)20-13-18(27-9-3-1-4-10-27)7-8-19(20)26-22(16)25-14-17/h7-8,12-14,21H,1-6,9-11,15H2,(H,25,26)
InChIKeyWCHRRNCZAFPFKB-UHFFFAOYSA-N
XLogP4.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
The IUPAC name of (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone (CID 129102555) is (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone.
What is the SMILES notation for (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
The canonical SMILES for (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone is O=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2ccc(N3CCCCC3)cc21.
What is the InChIKey of (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
The InChIKey is WCHRRNCZAFPFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c24-17-12-16-15-28(23(29)21-6-2-5-11-30-21)20-13-18(27-9-3-1-4-10-27)7-8-19(20)26-22(16)25-14-17/h7-8,12-14,21H,1-6,9-11,15H2,(H,25,26).
What are the key properties of (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone has a molecular weight of 410.49 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone is sourced from PubChem (CID 129102555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).