(3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate

C63H78F2N8O12 — CID 158075625

About (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate

(3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate (PubChem CID 158075625) has the molecular formula C63H78F2N8O12 and a molecular weight of 1177.36 g/mol. Its IUPAC name is (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 158075625
• Molecular Formula: C63H78F2N8O12
• Molecular Weight: 1177.36 g/mol
• Exact Mass: 1176.57
• IUPAC Name: (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@@H]1Cc2cc(F)cc(c2)OCCCCN2CC(CC2=O)C(=O)N1.O=C1N[C@H]([C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)Cc2cc(F)cc(c2)OCCCCN2CC1CC2=O
• InChI: InChI=1S/C34H43FN4O7.C29H35FN4O5/c1-34(2,3)46-33(44)39-13-12-38(20-22-9-5-4-6-10-22)32(43)29(39)30(41)27-17-23-15-25(35)19-26(16-23)45-14-8-7-11-37-21-24(18-28(37)40)31(42)36-27;30-22-12-20-13-23(16-22)39-11-5-4-9-33-18-21(15-25(33)35)28(37)32-24(14-20)27(36)26-29(38)34(10-8-31-26)17-19-6-2-1-3-7-19/h4-6,9-10,15-16,19,24,27,29-30,41H,7-8,11-14,17-18,20-21H2,1-3H3,(H,36,42);1-3,6-7,12-13,16,21,24,26-27,31,36H,4-5,8-11,14-15,17-18H2,(H,32,37)/t24?,27-,29-,30-;21?,24-,26-,27-/m00/s1
• InChIKey: FMIIFCNGPJYTGY-MXDZSBIUSA-N
• XLogP: 4.12
• TPSA: 239.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.36
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate (CID 158075625) is (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@@H]1Cc2cc(F)cc(c2)OCCCCN2CC(CC2=O)C(=O)N1.O=C1N[C@H]([C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)Cc2cc(F)cc(c2)OCCCCN2CC1CC2=O.

What is the InChIKey of (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is FMIIFCNGPJYTGY-MXDZSBIUSA-N. The full InChI is InChI=1S/C34H43FN4O7.C29H35FN4O5/c1-34(2,3)46-33(44)39-13-12-38(20-22-9-5-4-6-10-22)32(43)29(39)30(41)27-17-23-15-25(35)19-26(16-23)45-14-8-7-11-37-21-24(18-28(37)40)31(42)36-27;30-22-12-20-13-23(16-22)39-11-5-4-9-33-18-21(15-25(33)35)28(37)32-24(14-20)27(36)26-29(38)34(10-8-31-26)17-19-6-2-1-3-7-19/h4-6,9-10,15-16,19,24,27,29-30,41H,7-8,11-14,17-18,20-21H2,1-3H3,(H,36,42);1-3,6-7,12-13,16,21,24,26-27,31,36H,4-5,8-11,14-15,17-18H2,(H,32,37)/t24?,27-,29-,30-;21?,24-,26-,27-/m00/s1.

What are the key properties of (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate?

(3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 1177.36 g/mol, XLogP of 4.12, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(S)-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-hydroxymethyl]-17-fluoro-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-triene-5,8-dione;tert-butyl (2S)-4-benzyl-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 158075625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).