17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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

C29H17F2N3O4 — CID 58743974

IUPAC17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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(NCCc1ccccn1)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C29H17F2N3O4/c30-20-11-18-26-28(25(20)31)38-24-12-17-16-6-1-2-7-22(16)37-23(17)13-21(24)34(26)14-19(27(18)35)29(36)33-10-8-15-5-3-4-9-32-15/h1-7,9,11-14H,8,10H2,(H,33,36)
InChIKeyXAEJTQXUMZZQAG-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.64
Rot. Bonds4

About 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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-21-oxo-N-(2-pyridin-2-ylethyl)-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 58743974) has the molecular formula C29H17F2N3O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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-21-oxo-N-(2-pyridin-2-ylethyl)-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 CID58743974
Molecular FormulaC29H17F2N3O4
Molecular Weight509.47 g/mol
Exact Mass509.12
IUPAC Name17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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(NCCc1ccccn1)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C29H17F2N3O4/c30-20-11-18-26-28(25(20)31)38-24-12-17-16-6-1-2-7-22(16)37-23(17)13-21(24)34(26)14-19(27(18)35)29(36)33-10-8-15-5-3-4-9-32-15/h1-7,9,11-14H,8,10H2,(H,33,36)
InChIKeyXAEJTQXUMZZQAG-UHFFFAOYSA-N
XLogP5.64
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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-21-oxo-N-(2-pyridin-2-ylethyl)-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 58743974) is 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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-21-oxo-N-(2-pyridin-2-ylethyl)-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-21-oxo-N-(2-pyridin-2-ylethyl)-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(NCCc1ccccn1)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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 XAEJTQXUMZZQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F2N3O4/c30-20-11-18-26-28(25(20)31)38-24-12-17-16-6-1-2-7-22(16)37-23(17)13-21(24)34(26)14-19(27(18)35)29(36)33-10-8-15-5-3-4-9-32-15/h1-7,9,11-14H,8,10H2,(H,33,36).
What are the key properties of 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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-21-oxo-N-(2-pyridin-2-ylethyl)-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 509.47 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-difluoro-21-oxo-N-(2-pyridin-2-ylethyl)-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 58743974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).