CID 176959024

C24H24B3ClFN6O4P — CID 176959024

IUPAC—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@]([B])(C)Oc2cc(cnc2NCOP(O)O)-c2c1c(Cl)nn2CC
InChIInChI=1S/C24H24B3ClFN6O4P/c1-4-35-20-12-7-17(22(32-9-12)33-11-38-40(36)37)39-23(2,25)15-8-13(29)5-6-14(15)19(30)16(10-31-3)24(26,27)18(20)21(28)34-35/h5-10,36-37H,4,11,30H2,1-3H3,(H,32,33)/b19-16+,31-10+/t23-/m1/s1
InChIKeySMCMZRNKCXFTAX-RTEXQHQTSA-N
MW578.36 g/mol
LogP2.65
Rot. Bonds6

About CID 176959024

CID 176959024 (PubChem CID 176959024) has the molecular formula C24H24B3ClFN6O4P and a molecular weight of 578.36 g/mol.

Molecular Properties

Compound NameCID 176959024
PubChem CID176959024
Molecular FormulaC24H24B3ClFN6O4P
Molecular Weight578.36 g/mol
Exact Mass578.15
IUPAC Name—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@]([B])(C)Oc2cc(cnc2NCOP(O)O)-c2c1c(Cl)nn2CC
InChIInChI=1S/C24H24B3ClFN6O4P/c1-4-35-20-12-7-17(22(32-9-12)33-11-38-40(36)37)39-23(2,25)15-8-13(29)5-6-14(15)19(30)16(10-31-3)24(26,27)18(20)21(28)34-35/h5-10,36-37H,4,11,30H2,1-3H3,(H,32,33)/b19-16+,31-10+/t23-/m1/s1
InChIKeySMCMZRNKCXFTAX-RTEXQHQTSA-N
XLogP2.65
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.36
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 176959046
CID 176959046
CID 176959126
CID 176959126
CID 176959142
CID 176959142
CID 170791960
CID 170791960
CID 170791918
CID 170791918
(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 176959039
CID 176959039
(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
5-chloro-3-ethyl-16-fluoro-10-methyl-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 176959145
CID 176959058
CID 176959058
[[(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

Frequently Asked Questions

What is the IUPAC name of CID 176959024?
The IUPAC name of CID 176959024 (CID 176959024) is not available.
What is the SMILES notation for CID 176959024?
The canonical SMILES for CID 176959024 is [B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@]([B])(C)Oc2cc(cnc2NCOP(O)O)-c2c1c(Cl)nn2CC.
What is the InChIKey of CID 176959024?
The InChIKey is SMCMZRNKCXFTAX-RTEXQHQTSA-N. The full InChI is InChI=1S/C24H24B3ClFN6O4P/c1-4-35-20-12-7-17(22(32-9-12)33-11-38-40(36)37)39-23(2,25)15-8-13(29)5-6-14(15)19(30)16(10-31-3)24(26,27)18(20)21(28)34-35/h5-10,36-37H,4,11,30H2,1-3H3,(H,32,33)/b19-16+,31-10+/t23-/m1/s1.
What are the key properties of CID 176959024?
CID 176959024 has a molecular weight of 578.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176959024 is sourced from PubChem (CID 176959024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).