3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid

C26H22FN3O8 — CID 178152917

About 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid

3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid (PubChem CID 178152917) has the molecular formula C26H22FN3O8 and a molecular weight of 523.47 g/mol. Its IUPAC name is 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid.

Molecular Properties

• Compound Name: 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid
• PubChem CID: 178152917
• Molecular Formula: C26H22FN3O8
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.14
• IUPAC Name: 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid
• SMILES: C=C(C(=O)O)C(C)OC(=O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C26H22FN3O8/c1-4-26(36)16-7-20-21-14(9-30(20)22(31)15(16)10-37-24(26)34)5-13-6-19(17(27)8-18(13)28-21)29-25(35)38-12(3)11(2)23(32)33/h5-8,12,36H,2,4,9-10H2,1,3H3,(H,29,35)(H,32,33)/t12?,26-/m0/s1
• InChIKey: NYHOPBLUCQCWQX-IOEOUFTISA-N
• XLogP: 2.80
• TPSA: 157.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid?

The IUPAC name of 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid (CID 178152917) is 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid.

What is the SMILES notation for 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid?

The canonical SMILES for 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)OC(=O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC.

What is the InChIKey of 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid?

The InChIKey is NYHOPBLUCQCWQX-IOEOUFTISA-N. The full InChI is InChI=1S/C26H22FN3O8/c1-4-26(36)16-7-20-21-14(9-30(20)22(31)15(16)10-37-24(26)34)5-13-6-19(17(27)8-18(13)28-21)29-25(35)38-12(3)11(2)23(32)33/h5-8,12,36H,2,4,9-10H2,1,3H3,(H,29,35)(H,32,33)/t12?,26-/m0/s1.

What are the key properties of 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid?

3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid has a molecular weight of 523.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid is sourced from PubChem (CID 178152917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).