CID 176958999

C23H20B2ClFN6O2 — CID 176958999

IUPAC—
SMILES[B]C([B])(O)Cn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C23H20B2ClFN6O2/c1-11-16-7-14(27)3-4-15(16)19-13(9-32(2)30-19)5-17-20(12-6-18(35-11)22(28)29-8-12)33(31-21(17)26)10-23(24,25)34/h3-4,6-9,11,34H,5,10H2,1-2H3,(H2,28,29)/t11-/m1/s1
InChIKeyLKUZVZCIAZNYQE-LLVKDONJSA-N
MW488.53 g/mol
LogP2.75
Rot. Bonds2

About CID 176958999

CID 176958999 (PubChem CID 176958999) has the molecular formula C23H20B2ClFN6O2 and a molecular weight of 488.53 g/mol.

Molecular Properties

Compound NameCID 176958999
PubChem CID176958999
Molecular FormulaC23H20B2ClFN6O2
Molecular Weight488.53 g/mol
Exact Mass488.15
IUPAC Name—
SMILES[B]C([B])(O)Cn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C23H20B2ClFN6O2/c1-11-16-7-14(27)3-4-15(16)19-13(9-32(2)30-19)5-17-20(12-6-18(35-11)22(28)29-8-12)33(31-21(17)26)10-23(24,25)34/h3-4,6-9,11,34H,5,10H2,1-2H3,(H2,28,29)/t11-/m1/s1
InChIKeyLKUZVZCIAZNYQE-LLVKDONJSA-N
XLogP2.75
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 176958999 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,5,10,11,23-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 164719585
(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
(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
(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile
CID 164718690
(13R)-10-fluoro-4,13-dimethyl-21-propyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074260
CID 170791955
CID 170791955
(1R,13R)-21-ethyl-10-fluoro-4,13,24-trimethyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074445
(1R,13R)-21-ethyl-10,24,24-trifluoro-4,13-dimethyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074251
(1R,13R)-21-ethyl-10-fluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,1'-cyclopropane]-16-amine
CID 178074481
(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074306

Frequently Asked Questions

What is the IUPAC name of CID 176958999?
The IUPAC name of CID 176958999 (CID 176958999) is not available.
What is the SMILES notation for CID 176958999?
The canonical SMILES for CID 176958999 is [B]C([B])(O)Cn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2.
What is the InChIKey of CID 176958999?
The InChIKey is LKUZVZCIAZNYQE-LLVKDONJSA-N. The full InChI is InChI=1S/C23H20B2ClFN6O2/c1-11-16-7-14(27)3-4-15(16)19-13(9-32(2)30-19)5-17-20(12-6-18(35-11)22(28)29-8-12)33(31-21(17)26)10-23(24,25)34/h3-4,6-9,11,34H,5,10H2,1-2H3,(H2,28,29)/t11-/m1/s1.
What are the key properties of CID 176958999?
CID 176958999 has a molecular weight of 488.53 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176958999 is sourced from PubChem (CID 176958999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).