17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

C32H27FN6O4 — CID 58743923

IUPAC17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESNC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
InChIInChI=1S/C32H27FN6O4/c33-23-12-21-28-31(29(23)38-10-6-18(34)15-38)43-27-13-20-19-4-1-2-5-25(19)42-26(20)14-24(27)39(28)16-22(30(21)40)32(41)36-7-3-9-37-11-8-35-17-37/h1-2,4-5,8,11-14,16-18H,3,6-7,9-10,15,34H2,(H,36,41)
InChIKeyZGBQAMDNLWWNLX-UHFFFAOYSA-N
MW578.60 g/mol
LogP4.69
Rot. Bonds6

About 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58743923) has the molecular formula C32H27FN6O4 and a molecular weight of 578.60 g/mol. Its IUPAC name is 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

Compound Name17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
PubChem CID58743923
Molecular FormulaC32H27FN6O4
Molecular Weight578.60 g/mol
Exact Mass578.21
IUPAC Name17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESNC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
InChIInChI=1S/C32H27FN6O4/c33-23-12-21-28-31(29(23)38-10-6-18(34)15-38)43-27-13-20-19-4-1-2-5-25(19)42-26(20)14-24(27)39(28)16-22(30(21)40)32(41)36-7-3-9-37-11-8-35-17-37/h1-2,4-5,8,11-14,16-18H,3,6-7,9-10,15,34H2,(H,36,41)
InChIKeyZGBQAMDNLWWNLX-UHFFFAOYSA-N
XLogP4.69
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The IUPAC name of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 58743923) is 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.
What is the SMILES notation for 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The canonical SMILES for 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.
What is the InChIKey of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The InChIKey is ZGBQAMDNLWWNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O4/c33-23-12-21-28-31(29(23)38-10-6-18(34)15-38)43-27-13-20-19-4-1-2-5-25(19)42-26(20)14-24(27)39(28)16-22(30(21)40)32(41)36-7-3-9-37-11-8-35-17-37/h1-2,4-5,8,11-14,16-18H,3,6-7,9-10,15,34H2,(H,36,41).
What are the key properties of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 578.60 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58743923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).