tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

C36H40ClFN6O5 — CID 142953756

About tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (PubChem CID 142953756) has the molecular formula C36H40ClFN6O5 and a molecular weight of 691.20 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 142953756
• Molecular Formula: C36H40ClFN6O5
• Molecular Weight: 691.20 g/mol
• Exact Mass: 690.27
• IUPAC Name: tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCN(Cl)CC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1
• InChI: InChI=1S/C36H40ClFN6O5/c1-36(2,3)49-35(47)40-24-9-12-42(20-24)31-27(38)19-25-30-33(31)48-29-18-23-8-5-4-7-22(23)17-28(29)44(30)21-26(32(25)45)34(46)39-10-6-11-41-13-15-43(37)16-14-41/h4-5,7-8,17-19,21,24H,6,9-16,20H2,1-3H3,(H,39,46)(H,40,47)/t24-/m1/s1
• InChIKey: JYAVNKMFMFUPHB-XMMPIXPASA-N
• XLogP: 5.38
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.20
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (CID 142953756) is tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCN(Cl)CC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is JYAVNKMFMFUPHB-XMMPIXPASA-N. The full InChI is InChI=1S/C36H40ClFN6O5/c1-36(2,3)49-35(47)40-24-9-12-42(20-24)31-27(38)19-25-30-33(31)48-29-18-23-8-5-4-7-22(23)17-28(29)44(30)21-26(32(25)45)34(46)39-10-6-11-41-13-15-43(37)16-14-41/h4-5,7-8,17-19,21,24H,6,9-16,20H2,1-3H3,(H,39,46)(H,40,47)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 691.20 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[19-[3-(4-chloropiperazin-1-yl)propylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 142953756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).