CID 176959058

C24H19B5ClFN6O2 — CID 176959058

IUPAC—
SMILES[B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NC=O)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2
InChIInChI=1S/C24H19B5ClFN6O2/c1-11-16-7-14(31)3-4-15(16)19(32)12(8-33-2)5-17-20(13-6-18(39-11)22(34-9-13)35-10-38)37(36-21(17)30)24(28,29)23(25,26)27/h3-4,6-11H,5,32H2,1-2H3,(H,34,35,38)/b19-12-,33-8+/t11-/m1/s1
InChIKeyBXMNWRYPWNHNDQ-GVKCKNSFSA-N
MW531.97 g/mol
LogP1.90
Rot. Bonds5

About CID 176959058

CID 176959058 (PubChem CID 176959058) has the molecular formula C24H19B5ClFN6O2 and a molecular weight of 531.97 g/mol.

Molecular Properties

Compound NameCID 176959058
PubChem CID176959058
Molecular FormulaC24H19B5ClFN6O2
Molecular Weight531.97 g/mol
Exact Mass532.17
IUPAC Name—
SMILES[B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NC=O)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2
InChIInChI=1S/C24H19B5ClFN6O2/c1-11-16-7-14(31)3-4-15(16)19(32)12(8-33-2)5-17-20(13-6-18(39-11)22(34-9-13)35-10-38)37(36-21(17)30)24(28,29)23(25,26)27/h3-4,6-11H,5,32H2,1-2H3,(H,34,35,38)/b19-12-,33-8+/t11-/m1/s1
InChIKeyBXMNWRYPWNHNDQ-GVKCKNSFSA-N
XLogP1.90
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 176959039
CID 176959039
(8Z)-5-chloro-3-ethyl-13-fluoro-16-methyl-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaene-9,19-diamine
CID 176959074
CID 176959142
CID 176959142
(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one
CID 171529544
CID 176958999
CID 176958999
[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate
CID 176959097
CID 176959126
CID 176959126
CID 170791916
CID 170791916
(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560167
CID 170791955
CID 170791955
CID 170791982
CID 170791982
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719344

Frequently Asked Questions

What is the IUPAC name of CID 176959058?
The IUPAC name of CID 176959058 (CID 176959058) is not available.
What is the SMILES notation for CID 176959058?
The canonical SMILES for CID 176959058 is [B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NC=O)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2.
What is the InChIKey of CID 176959058?
The InChIKey is BXMNWRYPWNHNDQ-GVKCKNSFSA-N. The full InChI is InChI=1S/C24H19B5ClFN6O2/c1-11-16-7-14(31)3-4-15(16)19(32)12(8-33-2)5-17-20(13-6-18(39-11)22(34-9-13)35-10-38)37(36-21(17)30)24(28,29)23(25,26)27/h3-4,6-11H,5,32H2,1-2H3,(H,34,35,38)/b19-12-,33-8+/t11-/m1/s1.
What are the key properties of CID 176959058?
CID 176959058 has a molecular weight of 531.97 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176959058 is sourced from PubChem (CID 176959058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).