(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone

C23H26F2N4O2 — CID 155072493

IUPAC(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3CCCCC3)cc21
InChIInChI=1S/C23H26F2N4O2/c24-16-10-15-14-29(23(30)21-6-2-5-9-31-21)20-12-19(28-7-3-1-4-8-28)17(25)11-18(20)27-22(15)26-13-16/h10-13,21H,1-9,14H2,(H,26,27)
InChIKeyFWJBRCBRDBGAGJ-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.51
Rot. Bonds2

About (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone

(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone (PubChem CID 155072493) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
PubChem CID155072493
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3CCCCC3)cc21
InChIInChI=1S/C23H26F2N4O2/c24-16-10-15-14-29(23(30)21-6-2-5-9-31-21)20-12-19(28-7-3-1-4-8-28)17(25)11-18(20)27-22(15)26-13-16/h10-13,21H,1-9,14H2,(H,26,27)
InChIKeyFWJBRCBRDBGAGJ-UHFFFAOYSA-N
XLogP4.51
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
CID 129102555
[3,9-difluoro-8-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(oxan-2-yl)methanone
CID 155072578
[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 129080727
(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone
CID 129102775
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(2R)-oxan-2-yl]methanone
CID 154974372
[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 154974752
[(2R)-oxan-2-yl]-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 154974358
[8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
CID 145094591
7-fluoro-4-(oxolane-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 167850019
1-(oxane-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902245
[8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
CID 154974389
[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 129080731

Frequently Asked Questions

What is the IUPAC name of (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
The IUPAC name of (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone (CID 155072493) is (3,9-difluoro-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 (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
The canonical SMILES for (3,9-difluoro-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)cnc2Nc2cc(F)c(N3CCCCC3)cc21.
What is the InChIKey of (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
The InChIKey is FWJBRCBRDBGAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c24-16-10-15-14-29(23(30)21-6-2-5-9-31-21)20-12-19(28-7-3-1-4-8-28)17(25)11-18(20)27-22(15)26-13-16/h10-13,21H,1-9,14H2,(H,26,27).
What are the key properties of (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone?
(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone has a molecular weight of 428.48 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone is sourced from PubChem (CID 155072493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).