17,18-difluoro-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

C28H18F2N4O4 — CID 58744654

IUPAC17,18-difluoro-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
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C28H18F2N4O4/c29-19-10-17-25-27(24(19)30)38-23-11-16-15-4-1-2-5-21(15)37-22(16)12-20(23)34(25)13-18(26(17)35)28(36)32-6-3-8-33-9-7-31-14-33/h1-2,4-5,7,9-14H,3,6,8H2,(H,32,36)
InChIKeyNZAJGUXVONRDPW-UHFFFAOYSA-N
MW512.47 g/mol
LogP5.29
Rot. Bonds5

About 17,18-difluoro-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

17,18-difluoro-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 58744654) has the molecular formula C28H18F2N4O4 and a molecular weight of 512.47 g/mol. Its IUPAC name is 17,18-difluoro-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 Name17,18-difluoro-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 CID58744654
Molecular FormulaC28H18F2N4O4
Molecular Weight512.47 g/mol
Exact Mass512.13
IUPAC Name17,18-difluoro-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
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C28H18F2N4O4/c29-19-10-17-25-27(24(19)30)38-23-11-16-15-4-1-2-5-21(15)37-22(16)12-20(23)34(25)13-18(26(17)35)28(36)32-6-3-8-33-9-7-31-14-33/h1-2,4-5,7,9-14H,3,6,8H2,(H,32,36)
InChIKeyNZAJGUXVONRDPW-UHFFFAOYSA-N
XLogP5.29
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17,18-difluoro-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 17,18-difluoro-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 17,18-difluoro-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 58744654) is 17,18-difluoro-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 17,18-difluoro-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 17,18-difluoro-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 O=C(NCCCn1ccnc1)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 17,18-difluoro-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 NZAJGUXVONRDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N4O4/c29-19-10-17-25-27(24(19)30)38-23-11-16-15-4-1-2-5-21(15)37-22(16)12-20(23)34(25)13-18(26(17)35)28(36)32-6-3-8-33-9-7-31-14-33/h1-2,4-5,7,9-14H,3,6,8H2,(H,32,36).
What are the key properties of 17,18-difluoro-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?
17,18-difluoro-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 512.47 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-difluoro-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 58744654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).