(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione

C24H26FN5O5 — CID 146117163

IUPAC(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
SMILESO=C1N[C@@H]2CNC[C@@H]2OCC(=O)N2CCN(C(=O)c3ccccc3F)C[C@H]2COc2ncccc21
InChIInChI=1S/C24H26FN5O5/c25-18-6-2-1-4-16(18)24(33)29-8-9-30-15(12-29)13-35-23-17(5-3-7-27-23)22(32)28-19-10-26-11-20(19)34-14-21(30)31/h1-7,15,19-20,26H,8-14H2,(H,28,32)/t15-,19+,20-/m0/s1
InChIKeyKOJBWQBFMDXKTM-BEVDRBHNSA-N
MW483.50 g/mol
LogP0.05
Rot. Bonds1

About (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione

(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione (PubChem CID 146117163) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione.

Molecular Properties

Compound Name(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
PubChem CID146117163
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Name(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
SMILESO=C1N[C@@H]2CNC[C@@H]2OCC(=O)N2CCN(C(=O)c3ccccc3F)C[C@H]2COc2ncccc21
InChIInChI=1S/C24H26FN5O5/c25-18-6-2-1-4-16(18)24(33)29-8-9-30-15(12-29)13-35-23-17(5-3-7-27-23)22(32)28-19-10-26-11-20(19)34-14-21(30)31/h1-7,15,19-20,26H,8-14H2,(H,28,32)/t15-,19+,20-/m0/s1
InChIKeyKOJBWQBFMDXKTM-BEVDRBHNSA-N
XLogP0.05
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione with MolForge

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Related Compounds

(4R,8S,17S)-15-(2-fluorobenzoyl)-6-(3-methylbutyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117142
(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117135
(1S,8S,19R)-6-benzoyl-21-(cyclohexylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117191
(1S,8S,19R)-6-benzoyl-21-(thiophen-2-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117203
3-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726928
(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117208
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932
2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136869687
(2-fluorophenyl)-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243263
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 155919413
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015

Frequently Asked Questions

What is the IUPAC name of (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
The IUPAC name of (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione (CID 146117163) is (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione.
What is the SMILES notation for (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
The canonical SMILES for (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione is O=C1N[C@@H]2CNC[C@@H]2OCC(=O)N2CCN(C(=O)c3ccccc3F)C[C@H]2COc2ncccc21.
What is the InChIKey of (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
The InChIKey is KOJBWQBFMDXKTM-BEVDRBHNSA-N. The full InChI is InChI=1S/C24H26FN5O5/c25-18-6-2-1-4-16(18)24(33)29-8-9-30-15(12-29)13-35-23-17(5-3-7-27-23)22(32)28-19-10-26-11-20(19)34-14-21(30)31/h1-7,15,19-20,26H,8-14H2,(H,28,32)/t15-,19+,20-/m0/s1.
What are the key properties of (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione has a molecular weight of 483.50 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione is sourced from PubChem (CID 146117163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).