CID 174115944

C24H16B3ClF2N8O2 — CID 174115944

IUPAC—
SMILES[B]c1[nH]c([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)nc1-c1ccnc(C([B])([B])O)c1F
InChIInChI=1S/C24H16B3ClF2N8O2/c25-22-20(12-5-6-31-21(18(12)29)24(26,27)40)33-23(34-22)15-3-1-11-7-10(8-16(39)38(11)15)17-14(37-9-32-35-36-37)4-2-13(28)19(17)30/h2,4-6,8-9,11,15,40H,1,3,7H2,(H,33,34)/t11-,15+/m1/s1
InChIKeyLDVFIYQDQKFOSA-ABAIWWIYSA-N
MW554.33 g/mol
LogP1.13
Rot. Bonds5

About CID 174115944

CID 174115944 (PubChem CID 174115944) has the molecular formula C24H16B3ClF2N8O2 and a molecular weight of 554.33 g/mol.

Molecular Properties

Compound NameCID 174115944
PubChem CID174115944
Molecular FormulaC24H16B3ClF2N8O2
Molecular Weight554.33 g/mol
Exact Mass554.13
IUPAC Name—
SMILES[B]c1[nH]c([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)nc1-c1ccnc(C([B])([B])O)c1F
InChIInChI=1S/C24H16B3ClF2N8O2/c25-22-20(12-5-6-31-21(18(12)29)24(26,27)40)33-23(34-22)15-3-1-11-7-10(8-16(39)38(11)15)17-14(37-9-32-35-36-37)4-2-13(28)19(17)30/h2,4-6,8-9,11,15,40H,1,3,7H2,(H,33,34)/t11-,15+/m1/s1
InChIKeyLDVFIYQDQKFOSA-ABAIWWIYSA-N
XLogP1.13
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174115944?
The IUPAC name of CID 174115944 (CID 174115944) is not available.
What is the SMILES notation for CID 174115944?
The canonical SMILES for CID 174115944 is [B]c1[nH]c([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)nc1-c1ccnc(C([B])([B])O)c1F.
What is the InChIKey of CID 174115944?
The InChIKey is LDVFIYQDQKFOSA-ABAIWWIYSA-N. The full InChI is InChI=1S/C24H16B3ClF2N8O2/c25-22-20(12-5-6-31-21(18(12)29)24(26,27)40)33-23(34-22)15-3-1-11-7-10(8-16(39)38(11)15)17-14(37-9-32-35-36-37)4-2-13(28)19(17)30/h2,4-6,8-9,11,15,40H,1,3,7H2,(H,33,34)/t11-,15+/m1/s1.
What are the key properties of CID 174115944?
CID 174115944 has a molecular weight of 554.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174115944 is sourced from PubChem (CID 174115944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).