[8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C26H29F4N5O3 — CID 155072575

About [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 155072575) has the molecular formula C26H29F4N5O3 and a molecular weight of 535.54 g/mol. Its IUPAC name is [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
• PubChem CID: 155072575
• Molecular Formula: C26H29F4N5O3
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.22
• IUPAC Name: [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
• SMILES: O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2cc(F)c(N[C@@H]3CO[C@@H]4CCO[C@H]34)cc21
• InChI: InChI=1S/C26H29F4N5O3/c27-17-10-19-21(11-18(17)32-20-13-38-22-5-9-37-23(20)22)35(12-16-2-1-6-31-24(16)33-19)25(36)15-3-7-34(8-4-15)14-26(28,29)30/h1-2,6,10-11,15,20,22-23,32H,3-5,7-9,12-14H2,(H,31,33)/t20-,22-,23-/m1/s1
• InChIKey: HELNLSRFUOQTNM-YMPZKCBVSA-N
• XLogP: 4.05
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

The IUPAC name of [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 155072575) is [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

What is the SMILES notation for [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

The canonical SMILES for [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2cc(F)c(N[C@@H]3CO[C@@H]4CCO[C@H]34)cc21.

What is the InChIKey of [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

The InChIKey is HELNLSRFUOQTNM-YMPZKCBVSA-N. The full InChI is InChI=1S/C26H29F4N5O3/c27-17-10-19-21(11-18(17)32-20-13-38-22-5-9-37-23(20)22)35(12-16-2-1-6-31-24(16)33-19)25(36)15-3-7-34(8-4-15)14-26(28,29)30/h1-2,6,10-11,15,20,22-23,32H,3-5,7-9,12-14H2,(H,31,33)/t20-,22-,23-/m1/s1.

What are the key properties of [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

[8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 535.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 155072575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).