tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate

C38H36FN5O7 — CID 58745279

About tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58745279) has the molecular formula C38H36FN5O7 and a molecular weight of 693.73 g/mol. Its IUPAC name is tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58745279
• Molecular Formula: C38H36FN5O7
• Molecular Weight: 693.73 g/mol
• Exact Mass: 693.26
• IUPAC Name: tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate
• SMILES: CN1CCN(C(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc(c2=O)c43)CC1
• InChI: InChI=1S/C38H36FN5O7/c1-38(2,3)51-37(49)40-20-9-10-43(18-20)31-27(39)15-25-30-35(31)50-29-17-24-23(32(45)21-7-5-6-8-22(21)33(24)46)16-28(29)44(30)19-26(34(25)47)36(48)42-13-11-41(4)12-14-42/h5-8,15-17,19-20H,9-14,18H2,1-4H3,(H,40,49)
• InChIKey: VEYDJLANDBGCBR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 133.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate (CID 58745279) is tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate is CN1CCN(C(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc(c2=O)c43)CC1.

What is the InChIKey of tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is VEYDJLANDBGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN5O7/c1-38(2,3)51-37(49)40-20-9-10-43(18-20)31-27(39)15-25-30-35(31)50-29-17-24-23(32(45)21-7-5-6-8-22(21)33(24)46)16-28(29)44(30)19-26(34(25)47)36(48)42-13-11-41(4)12-14-42/h5-8,15-17,19-20H,9-14,18H2,1-4H3,(H,40,49).

What are the key properties of tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 693.73 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[19-fluoro-23-(4-methylpiperazine-1-carbonyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58745279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).