CID 174152229

C23H19B2FN3O4 — CID 174152229

IUPAC—
SMILES[B][B]c1c(F)cc2nc3c(c4c2c1CCC4N)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC
InChIInChI=1S/C23H19B2FN3O4/c1-2-23(32)12-5-16-20-10(7-29(16)21(30)11(12)8-33-22(23)31)17-14(27)4-3-9-18(17)15(28-20)6-13(26)19(9)25-24/h5-6,14,32H,2-4,7-8,27H2,1H3
InChIKeyNDCFOWPIFAKALW-UHFFFAOYSA-N
MW442.04 g/mol
LogP0.58
Rot. Bonds2

About CID 174152229

CID 174152229 (PubChem CID 174152229) has the molecular formula C23H19B2FN3O4 and a molecular weight of 442.04 g/mol.

Molecular Properties

Compound NameCID 174152229
PubChem CID174152229
Molecular FormulaC23H19B2FN3O4
Molecular Weight442.04 g/mol
Exact Mass442.15
IUPAC Name—
SMILES[B][B]c1c(F)cc2nc3c(c4c2c1CCC4N)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC
InChIInChI=1S/C23H19B2FN3O4/c1-2-23(32)12-5-16-20-10(7-29(16)21(30)11(12)8-33-22(23)31)17-14(27)4-3-9-18(17)15(28-20)6-13(26)19(9)25-24/h5-6,14,32H,2-4,7-8,27H2,1H3
InChIKeyNDCFOWPIFAKALW-UHFFFAOYSA-N
XLogP0.58
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.04
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(10S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 22873366
(10S,23S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167224062
(10S,23S)-23-amino-19-cyclopropyl-10-ethyl-18-fluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170428688
(10S,23R)-23-amino-18-chloro-10-ethyl-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170439952
(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 15334829
(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride
CID 70164422
(10S)-10-ethyl-18-fluoro-10,19,23-trihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176814566
(10S,23S)-23-amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 10813477
CID 174260907
CID 174260907
(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167048538
(10S)-21-amino-10-ethyl-18-fluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;hydrochloride
CID 70153985
23-amino-10-ethyl-18-fluoro-19-methyl-10-nitroso-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171522594

Frequently Asked Questions

What is the IUPAC name of CID 174152229?
The IUPAC name of CID 174152229 (CID 174152229) is not available.
What is the SMILES notation for CID 174152229?
The canonical SMILES for CID 174152229 is [B][B]c1c(F)cc2nc3c(c4c2c1CCC4N)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC.
What is the InChIKey of CID 174152229?
The InChIKey is NDCFOWPIFAKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19B2FN3O4/c1-2-23(32)12-5-16-20-10(7-29(16)21(30)11(12)8-33-22(23)31)17-14(27)4-3-9-18(17)15(28-20)6-13(26)19(9)25-24/h5-6,14,32H,2-4,7-8,27H2,1H3.
What are the key properties of CID 174152229?
CID 174152229 has a molecular weight of 442.04 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174152229 is sourced from PubChem (CID 174152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).