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

C25H30FN3O4 — CID 121379804

IUPAC[8-(4-fluorooxolan-2-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)N2Cc3cccnc3Nc3ccc(C4CC(F)CO4)cc32)OC1
InChIInChI=1S/C25H30FN3O4/c1-15(2)33-19-6-8-22(32-14-19)25(30)29-12-17-4-3-9-27-24(17)28-20-7-5-16(10-21(20)29)23-11-18(26)13-31-23/h3-5,7,9-10,15,18-19,22-23H,6,8,11-14H2,1-2H3,(H,27,28)/t18?,19-,22+,23?/m0/s1
InChIKeyVXAXOTWMJHRFGP-QCIGJDEGSA-N
MW455.53 g/mol
LogP4.44
Rot. Bonds4

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

[8-(4-fluorooxolan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 121379804) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is [8-(4-fluorooxolan-2-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[8-(4-fluorooxolan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID121379804
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name[8-(4-fluorooxolan-2-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)N2Cc3cccnc3Nc3ccc(C4CC(F)CO4)cc32)OC1
InChIInChI=1S/C25H30FN3O4/c1-15(2)33-19-6-8-22(32-14-19)25(30)29-12-17-4-3-9-27-24(17)28-20-7-5-16(10-21(20)29)23-11-18(26)13-31-23/h3-5,7,9-10,15,18-19,22-23H,6,8,11-14H2,1-2H3,(H,27,28)/t18?,19-,22+,23?/m0/s1
InChIKeyVXAXOTWMJHRFGP-QCIGJDEGSA-N
XLogP4.44
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(4-fluorooxolan-2-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 [8-(4-fluorooxolan-2-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 [8-(4-fluorooxolan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 121379804) is [8-(4-fluorooxolan-2-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 [8-(4-fluorooxolan-2-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 [8-(4-fluorooxolan-2-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)N2Cc3cccnc3Nc3ccc(C4CC(F)CO4)cc32)OC1.
What is the InChIKey of [8-(4-fluorooxolan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The InChIKey is VXAXOTWMJHRFGP-QCIGJDEGSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-15(2)33-19-6-8-22(32-14-19)25(30)29-12-17-4-3-9-27-24(17)28-20-7-5-16(10-21(20)29)23-11-18(26)13-31-23/h3-5,7,9-10,15,18-19,22-23H,6,8,11-14H2,1-2H3,(H,27,28)/t18?,19-,22+,23?/m0/s1.
What are the key properties of [8-(4-fluorooxolan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[8-(4-fluorooxolan-2-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 455.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-fluorooxolan-2-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 121379804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).