tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate

C37H43FN6O5 — CID 58744539

About tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 58744539) has the molecular formula C37H43FN6O5 and a molecular weight of 670.79 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744539
• Molecular Formula: C37H43FN6O5
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.33
• IUPAC Name: tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N4CC[C@@H](NC(=O)OC(C)(C)C)C4)cn4c3c2Oc2c-4ccc3ccccc23)CC1
• InChI: InChI=1S/C37H43FN6O5/c1-37(2,3)49-36(47)40-24-12-15-43(21-24)35(46)27-22-44-29-11-10-23-8-5-6-9-25(23)33(29)48-34-30(28(38)20-26(31(34)44)32(27)45)39-13-7-14-42-18-16-41(4)17-19-42/h5-6,8-11,20,22,24,39H,7,12-19,21H2,1-4H3,(H,40,47)/t24-/m1/s1
• InChIKey: IWBIMDUJESZRPQ-XMMPIXPASA-N
• XLogP: 5.18
• 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	670.79
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate (CID 58744539) is tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate is CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N4CC[C@@H](NC(=O)OC(C)(C)C)C4)cn4c3c2Oc2c-4ccc3ccccc23)CC1.

What is the InChIKey of tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is IWBIMDUJESZRPQ-XMMPIXPASA-N. The full InChI is InChI=1S/C37H43FN6O5/c1-37(2,3)49-36(47)40-24-12-15-43(21-24)35(46)27-22-44-29-11-10-23-8-5-6-9-25(23)33(29)48-34-30(28(38)20-26(31(34)44)32(27)45)39-13-7-14-42-18-16-41(4)17-19-42/h5-6,8-11,20,22,24,39H,7,12-19,21H2,1-4H3,(H,40,47)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 670.79 g/mol, XLogP of 5.18, 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-[15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).