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

C26H31F2N3O4 — CID 121389819

IUPAC[8-[2-(difluoromethoxymethyl)cyclopropyl]-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(C4CC4COC(F)F)cc32)OC1
InChIInChI=1S/C26H31F2N3O4/c1-15(2)35-19-6-8-23(33-14-19)25(32)31-12-17-4-3-9-29-24(17)30-21-7-5-16(11-22(21)31)20-10-18(20)13-34-26(27)28/h3-5,7,9,11,15,18-20,23,26H,6,8,10,12-14H2,1-2H3,(H,29,30)/t18?,19-,20?,23+/m0/s1
InChIKeyYJLYYSXIWUNRFH-VOIIDZAXSA-N
MW487.55 g/mol
LogP4.99
Rot. Bonds7

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

[8-[2-(difluoromethoxymethyl)cyclopropyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 121389819) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is [8-[2-(difluoromethoxymethyl)cyclopropyl]-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-[2-(difluoromethoxymethyl)cyclopropyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID121389819
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Name[8-[2-(difluoromethoxymethyl)cyclopropyl]-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(C4CC4COC(F)F)cc32)OC1
InChIInChI=1S/C26H31F2N3O4/c1-15(2)35-19-6-8-23(33-14-19)25(32)31-12-17-4-3-9-29-24(17)30-21-7-5-16(11-22(21)31)20-10-18(20)13-34-26(27)28/h3-5,7,9,11,15,18-20,23,26H,6,8,10,12-14H2,1-2H3,(H,29,30)/t18?,19-,20?,23+/m0/s1
InChIKeyYJLYYSXIWUNRFH-VOIIDZAXSA-N
XLogP4.99
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-[2-(difluoromethoxymethyl)cyclopropyl]-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-[2-(difluoromethoxymethyl)cyclopropyl]-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-[2-(difluoromethoxymethyl)cyclopropyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 121389819) is [8-[2-(difluoromethoxymethyl)cyclopropyl]-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-[2-(difluoromethoxymethyl)cyclopropyl]-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-[2-(difluoromethoxymethyl)cyclopropyl]-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(C4CC4COC(F)F)cc32)OC1.
What is the InChIKey of [8-[2-(difluoromethoxymethyl)cyclopropyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The InChIKey is YJLYYSXIWUNRFH-VOIIDZAXSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-15(2)35-19-6-8-23(33-14-19)25(32)31-12-17-4-3-9-29-24(17)30-21-7-5-16(11-22(21)31)20-10-18(20)13-34-26(27)28/h3-5,7,9,11,15,18-20,23,26H,6,8,10,12-14H2,1-2H3,(H,29,30)/t18?,19-,20?,23+/m0/s1.
What are the key properties of [8-[2-(difluoromethoxymethyl)cyclopropyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[8-[2-(difluoromethoxymethyl)cyclopropyl]-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 487.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(difluoromethoxymethyl)cyclopropyl]-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 121389819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).