[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

C23H24F2N4O3 — CID 155072578

IUPAC[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
SMILESO=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3C[C@@H]4CC3CO4)cc21
InChIInChI=1S/C23H24F2N4O3/c24-14-5-13-10-29(23(30)21-3-1-2-4-31-21)20-8-19(28-11-16-6-15(28)12-32-16)17(25)7-18(20)27-22(13)26-9-14/h5,7-9,15-16,21H,1-4,6,10-12H2,(H,26,27)/t15?,16-,21?/m0/s1
InChIKeyPIOPGQPOHFTMHG-TZQQIIETSA-N
MW442.47 g/mol
LogP3.50
Rot. Bonds2

About [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

[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 (PubChem CID 155072578) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155072578
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name[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
SMILESO=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3C[C@@H]4CC3CO4)cc21
InChIInChI=1S/C23H24F2N4O3/c24-14-5-13-10-29(23(30)21-3-1-2-4-31-21)20-8-19(28-11-16-6-15(28)12-32-16)17(25)7-18(20)27-22(13)26-9-14/h5,7-9,15-16,21H,1-4,6,10-12H2,(H,26,27)/t15?,16-,21?/m0/s1
InChIKeyPIOPGQPOHFTMHG-TZQQIIETSA-N
XLogP3.50
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
CID 155072493
(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
CID 129102555
[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 145303947
(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129102787
[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
[(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-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
[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
[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389674
7-fluoro-4-(oxolane-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 167850019

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1CCCCO1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3C[C@@H]4CC3CO4)cc21.
What is the InChIKey of [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?
The InChIKey is PIOPGQPOHFTMHG-TZQQIIETSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c24-14-5-13-10-29(23(30)21-3-1-2-4-31-21)20-8-19(28-11-16-6-15(28)12-32-16)17(25)7-18(20)27-22(13)26-9-14/h5,7-9,15-16,21H,1-4,6,10-12H2,(H,26,27)/t15?,16-,21?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 442.47 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155072578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).