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

C25H28FN5O3 — CID 166632155

IUPAC[3-fluoro-8-(1-methylpyrazol-4-yl)-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(-c4cnn(C)c4)cc32)OC1
InChIInChI=1S/C25H28FN5O3/c1-15(2)34-20-5-7-23(33-14-20)25(32)31-13-17-8-19(26)11-27-24(17)29-21-6-4-16(9-22(21)31)18-10-28-30(3)12-18/h4,6,8-12,15,20,23H,5,7,13-14H2,1-3H3,(H,27,29)/t20-,23+/m0/s1
InChIKeyYLJQVHPDRBPSDB-NZQKXSOJSA-N
MW465.53 g/mol
LogP4.18
Rot. Bonds4

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

[3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 166632155) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is [3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID166632155
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name[3-fluoro-8-(1-methylpyrazol-4-yl)-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(-c4cnn(C)c4)cc32)OC1
InChIInChI=1S/C25H28FN5O3/c1-15(2)34-20-5-7-23(33-14-20)25(32)31-13-17-8-19(26)11-27-24(17)29-21-6-4-16(9-22(21)31)18-10-28-30(3)12-18/h4,6,8-12,15,20,23H,5,7,13-14H2,1-3H3,(H,27,29)/t20-,23+/m0/s1
InChIKeyYLJQVHPDRBPSDB-NZQKXSOJSA-N
XLogP4.18
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-fluoro-8-(1-methylpyrazol-4-yl)-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 [3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The IUPAC name of [3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 166632155) is [3-fluoro-8-(1-methylpyrazol-4-yl)-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 [3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The canonical SMILES for [3-fluoro-8-(1-methylpyrazol-4-yl)-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(-c4cnn(C)c4)cc32)OC1.
What is the InChIKey of [3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The InChIKey is YLJQVHPDRBPSDB-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-15(2)34-20-5-7-23(33-14-20)25(32)31-13-17-8-19(26)11-27-24(17)29-21-6-4-16(9-22(21)31)18-10-28-30(3)12-18/h4,6,8-12,15,20,23H,5,7,13-14H2,1-3H3,(H,27,29)/t20-,23+/m0/s1.
What are the key properties of [3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[3-fluoro-8-(1-methylpyrazol-4-yl)-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 465.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-8-(1-methylpyrazol-4-yl)-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 166632155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).