(7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C22H24FN5O4 — CID 142411825

IUPAC(7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCOCCOc1cc2c(cc1F)OCCC[C@H](C)n1cnnc1-c1cccc(n1)NC2=O
InChIInChI=1S/C22H24FN5O4/c1-14-5-4-8-31-18-12-16(23)19(32-10-9-30-2)11-15(18)22(29)26-20-7-3-6-17(25-20)21-27-24-13-28(14)21/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,25,26,29)/t14-/m0/s1
InChIKeySUTXIEGQOMBMRW-AWEZNQCLSA-N
MW441.46 g/mol
LogP3.49
Rot. Bonds4

About (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

(7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 142411825) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID142411825
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCOCCOc1cc2c(cc1F)OCCC[C@H](C)n1cnnc1-c1cccc(n1)NC2=O
InChIInChI=1S/C22H24FN5O4/c1-14-5-4-8-31-18-12-16(23)19(32-10-9-30-2)11-15(18)22(29)26-20-7-3-6-17(25-20)21-27-24-13-28(14)21/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,25,26,29)/t14-/m0/s1
InChIKeySUTXIEGQOMBMRW-AWEZNQCLSA-N
XLogP3.49
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 142411825) is (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is COCCOc1cc2c(cc1F)OCCC[C@H](C)n1cnnc1-c1cccc(n1)NC2=O.
What is the InChIKey of (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is SUTXIEGQOMBMRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-14-5-4-8-31-18-12-16(23)19(32-10-9-30-2)11-15(18)22(29)26-20-7-3-6-17(25-20)21-27-24-13-28(14)21/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,25,26,29)/t14-/m0/s1.
What are the key properties of (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
(7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 441.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-fluoro-15-(2-methoxyethoxy)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 142411825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).