[8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone

C25H30FN3O5 — CID 166634447

IUPAC[8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3ccc(C4COCCO4)cc32)OC1
InChIInChI=1S/C25H30FN3O5/c1-15(2)34-19-4-6-22(33-13-19)25(30)29-12-17-9-18(26)11-27-24(17)28-20-5-3-16(10-21(20)29)23-14-31-7-8-32-23/h3,5,9-11,15,19,22-23H,4,6-8,12-14H2,1-2H3,(H,27,28)/t19-,22+,23?/m0/s1
InChIKeyNTBPQMAKDYFKOK-BEUBQONESA-N
MW471.53 g/mol
LogP3.87
Rot. Bonds4

About [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone

[8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 166634447) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone.

Molecular Properties

Compound Name[8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID166634447
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name[8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3ccc(C4COCCO4)cc32)OC1
InChIInChI=1S/C25H30FN3O5/c1-15(2)34-19-4-6-22(33-13-19)25(30)29-12-17-9-18(26)11-27-24(17)28-20-5-3-16(10-21(20)29)23-14-31-7-8-32-23/h3,5,9-11,15,19,22-23H,4,6-8,12-14H2,1-2H3,(H,27,28)/t19-,22+,23?/m0/s1
InChIKeyNTBPQMAKDYFKOK-BEUBQONESA-N
XLogP3.87
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The IUPAC name of [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 166634447) is [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone.
What is the SMILES notation for [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The canonical SMILES for [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone is CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3ccc(C4COCCO4)cc32)OC1.
What is the InChIKey of [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The InChIKey is NTBPQMAKDYFKOK-BEUBQONESA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-15(2)34-19-4-6-22(33-13-19)25(30)29-12-17-9-18(26)11-27-24(17)28-20-5-3-16(10-21(20)29)23-14-31-7-8-32-23/h3,5,9-11,15,19,22-23H,4,6-8,12-14H2,1-2H3,(H,27,28)/t19-,22+,23?/m0/s1.
What are the key properties of [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone has a molecular weight of 471.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone is sourced from PubChem (CID 166634447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).