CID 176959126

C29H33B2ClFN7O3 — CID 176959126

IUPAC—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2NCOC(=O)C(N)C(C)C)-c2c1c(Cl)nn2CC
InChIInChI=1S/C29H33B2ClFN7O3/c1-6-40-25-16-9-21(27(37-11-16)38-13-42-28(41)23(34)14(2)3)43-15(4)19-10-17(33)7-8-18(19)24(35)20(12-36-5)29(30,31)22(25)26(32)39-40/h7-12,14-15,23H,6,13,34-35H2,1-5H3,(H,37,38)/b24-20+,36-12+/t15-,23?/m1/s1
InChIKeyZLBNJCKGXCLEJV-YQFKZPSNSA-N
MW603.70 g/mol
LogP3.67
Rot. Bonds7

About CID 176959126

CID 176959126 (PubChem CID 176959126) has the molecular formula C29H33B2ClFN7O3 and a molecular weight of 603.70 g/mol.

Molecular Properties

Compound NameCID 176959126
PubChem CID176959126
Molecular FormulaC29H33B2ClFN7O3
Molecular Weight603.70 g/mol
Exact Mass603.25
IUPAC Name—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2NCOC(=O)C(N)C(C)C)-c2c1c(Cl)nn2CC
InChIInChI=1S/C29H33B2ClFN7O3/c1-6-40-25-16-9-21(27(37-11-16)38-13-42-28(41)23(34)14(2)3)43-15(4)19-10-17(33)7-8-18(19)24(35)20(12-36-5)29(30,31)22(25)26(32)39-40/h7-12,14-15,23H,6,13,34-35H2,1-5H3,(H,37,38)/b24-20+,36-12+/t15-,23?/m1/s1
InChIKeyZLBNJCKGXCLEJV-YQFKZPSNSA-N
XLogP3.67
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 53.67
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 176959126?
The IUPAC name of CID 176959126 (CID 176959126) is not available.
What is the SMILES notation for CID 176959126?
The canonical SMILES for CID 176959126 is [B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2NCOC(=O)C(N)C(C)C)-c2c1c(Cl)nn2CC.
What is the InChIKey of CID 176959126?
The InChIKey is ZLBNJCKGXCLEJV-YQFKZPSNSA-N. The full InChI is InChI=1S/C29H33B2ClFN7O3/c1-6-40-25-16-9-21(27(37-11-16)38-13-42-28(41)23(34)14(2)3)43-15(4)19-10-17(33)7-8-18(19)24(35)20(12-36-5)29(30,31)22(25)26(32)39-40/h7-12,14-15,23H,6,13,34-35H2,1-5H3,(H,37,38)/b24-20+,36-12+/t15-,23?/m1/s1.
What are the key properties of CID 176959126?
CID 176959126 has a molecular weight of 603.70 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176959126 is sourced from PubChem (CID 176959126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).