CID 176959039

C24H21B5ClFN6O2 — CID 176959039

IUPAC—
SMILES[B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NCO)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2
InChIInChI=1S/C24H21B5ClFN6O2/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/h3-4,6-9,11,38H,5,10,32H2,1-2H3,(H,34,35)/b19-12-,33-8+/t11-/m1/s1
InChIKeyMCYWIFHHSZMGEL-GVKCKNSFSA-N
MW533.98 g/mol
LogP1.69
Rot. Bonds5

About CID 176959039

CID 176959039 (PubChem CID 176959039) has the molecular formula C24H21B5ClFN6O2 and a molecular weight of 533.98 g/mol.

Molecular Properties

Compound NameCID 176959039
PubChem CID176959039
Molecular FormulaC24H21B5ClFN6O2
Molecular Weight533.98 g/mol
Exact Mass534.19
IUPAC Name—
SMILES[B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NCO)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2
InChIInChI=1S/C24H21B5ClFN6O2/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/h3-4,6-9,11,38H,5,10,32H2,1-2H3,(H,34,35)/b19-12-,33-8+/t11-/m1/s1
InChIKeyMCYWIFHHSZMGEL-GVKCKNSFSA-N
XLogP1.69
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 176959058
CID 176959058
(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
CID 176959126
CID 176959126
CID 176958999
CID 176958999
CID 170791916
CID 170791916
[[(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 176959046
CID 176959046
(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
(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

Frequently Asked Questions

What is the IUPAC name of CID 176959039?
The IUPAC name of CID 176959039 (CID 176959039) is not available.
What is the SMILES notation for CID 176959039?
The canonical SMILES for CID 176959039 is [B]C([B])([B])C([B])([B])n1nc(Cl)c2c1-c1cnc(NCO)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2.
What is the InChIKey of CID 176959039?
The InChIKey is MCYWIFHHSZMGEL-GVKCKNSFSA-N. The full InChI is InChI=1S/C24H21B5ClFN6O2/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/h3-4,6-9,11,38H,5,10,32H2,1-2H3,(H,34,35)/b19-12-,33-8+/t11-/m1/s1.
What are the key properties of CID 176959039?
CID 176959039 has a molecular weight of 533.98 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176959039 is sourced from PubChem (CID 176959039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).