(3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride

C30H36ClFN4O6 — CID 171707328

About (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride

(3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride (PubChem CID 171707328) has the molecular formula C30H36ClFN4O6 and a molecular weight of 603.09 g/mol. Its IUPAC name is (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride.

Molecular Properties

• Compound Name: (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride
• PubChem CID: 171707328
• Molecular Formula: C30H36ClFN4O6
• Molecular Weight: 603.09 g/mol
• Exact Mass: 602.23
• IUPAC Name: (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)C3[C@H]4CNC[C@@H]34)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.Cl
• InChI: InChI=1S/C30H35FN4O6.ClH/c1-39-25-4-2-17-3-5-27(36)33-12-18-8-19(31)11-20(9-18)41-24-6-7-35(30(38)29-21-13-32-14-22(21)29)15-23(24)34-28(37)16-40-26(25)10-17;/h2,4,8-11,21-24,29,32H,3,5-7,12-16H2,1H3,(H,33,36)(H,34,37);1H/t21-,22+,23-,24-,29?;/m1./s1
• InChIKey: PILVYFVLDNQARD-OSSWODLHSA-N
• XLogP: 1.83
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.09
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride?

The IUPAC name of (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride (CID 171707328) is (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride.

What is the SMILES notation for (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride?

The canonical SMILES for (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)C3[C@H]4CNC[C@@H]34)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.Cl.

What is the InChIKey of (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride?

The InChIKey is PILVYFVLDNQARD-OSSWODLHSA-N. The full InChI is InChI=1S/C30H35FN4O6.ClH/c1-39-25-4-2-17-3-5-27(36)33-12-18-8-19(31)11-20(9-18)41-24-6-7-35(30(38)29-21-13-32-14-22(21)29)15-23(24)34-28(37)16-40-26(25)10-17;/h2,4,8-11,21-24,29,32H,3,5-7,12-16H2,1H3,(H,33,36)(H,34,37);1H/t21-,22+,23-,24-,29?;/m1./s1.

What are the key properties of (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride?

(3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride has a molecular weight of 603.09 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride is sourced from PubChem (CID 171707328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).