N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide

C39H42FN9O6 — CID 167606222

About N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide

N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide (PubChem CID 167606222) has the molecular formula C39H42FN9O6 and a molecular weight of 751.82 g/mol. Its IUPAC name is N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide
• PubChem CID: 167606222
• Molecular Formula: C39H42FN9O6
• Molecular Weight: 751.82 g/mol
• Exact Mass: 751.32
• IUPAC Name: N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N(C)CCN4C[C@H](C)Oc5ccc(F)cc5[C@@H](C)Nc5ccn6ncc(c6n5)C4=O)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H42FN9O6/c1-22-10-12-30(36(51)43-22)49-38(53)26-7-5-8-29(34(26)39(49)54)41-15-6-9-33(50)46(4)17-18-47-21-23(2)55-31-13-11-25(40)19-27(31)24(3)44-32-14-16-48-35(45-32)28(20-42-48)37(47)52/h5,7-8,11,13-14,16,19-20,23-24,30,41H,1,6,9-10,12,15,17-18,21H2,2-4H3,(H,43,51)(H,44,45)/t23-,24+,30?/m0/s1
• InChIKey: GAKLOBPJKGINBQ-CJFSVXMISA-N
• XLogP: 4.00
• TPSA: 170.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.82
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide?

The IUPAC name of N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide (CID 167606222) is N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide.

What is the SMILES notation for N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide?

The canonical SMILES for N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide is C=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N(C)CCN4C[C@H](C)Oc5ccc(F)cc5[C@@H](C)Nc5ccn6ncc(c6n5)C4=O)c3C2=O)C(=O)N1.

What is the InChIKey of N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide?

The InChIKey is GAKLOBPJKGINBQ-CJFSVXMISA-N. The full InChI is InChI=1S/C39H42FN9O6/c1-22-10-12-30(36(51)43-22)49-38(53)26-7-5-8-29(34(26)39(49)54)41-15-6-9-33(50)46(4)17-18-47-21-23(2)55-31-13-11-25(40)19-27(31)24(3)44-32-14-16-48-35(45-32)28(20-42-48)37(47)52/h5,7-8,11,13-14,16,19-20,23-24,30,41H,1,6,9-10,12,15,17-18,21H2,2-4H3,(H,43,51)(H,44,45)/t23-,24+,30?/m0/s1.

What are the key properties of N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide?

N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide has a molecular weight of 751.82 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]-N-methyl-4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide is sourced from PubChem (CID 167606222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).