ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate

C35H32FN3O6 — CID 10864991

About ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate

ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate (PubChem CID 10864991) has the molecular formula C35H32FN3O6 and a molecular weight of 609.65 g/mol. Its IUPAC name is ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate.

Molecular Properties

• Compound Name: ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate
• PubChem CID: 10864991
• Molecular Formula: C35H32FN3O6
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.23
• IUPAC Name: ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1c-2ccc2c1ccc1ccccc12
• InChI: InChI=1S/C35H32FN3O6/c1-5-43-33(41)25-18-39-27-13-12-22-21-9-7-6-8-19(21)10-11-23(22)31(27)44-32-28(39)24(30(25)40)16-26(36)29(32)38-15-14-20(17-38)37-34(42)45-35(2,3)4/h6-13,16,18,20H,5,14-15,17H2,1-4H3,(H,37,42)/t20-/m0/s1
• InChIKey: UJQMXGBJLHTFMM-FQEVSTJZSA-N
• XLogP: 6.82
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate?

The IUPAC name of ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate (CID 10864991) is ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate.

What is the SMILES notation for ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate?

The canonical SMILES for ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate is CCOC(=O)c1cn2c3c(c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1c-2ccc2c1ccc1ccccc12.

What is the InChIKey of ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate?

The InChIKey is UJQMXGBJLHTFMM-FQEVSTJZSA-N. The full InChI is InChI=1S/C35H32FN3O6/c1-5-43-33(41)25-18-39-27-13-12-22-21-9-7-6-8-19(21)10-11-23(22)31(27)44-32-28(39)24(30(25)40)16-26(36)29(32)38-15-14-20(17-38)37-34(42)45-35(2,3)4/h6-13,16,18,20H,5,14-15,17H2,1-4H3,(H,37,42)/t20-/m0/s1.

What are the key properties of ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate?

ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate has a molecular weight of 609.65 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate is sourced from PubChem (CID 10864991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).