CID 154040394

C20H19BN6O2 — CID 154040394

IUPAC—
SMILES[H]/N=C(\C=C)NC(=O)N[C@H]1CC[C@@H](Oc2ccc3nnc([B])n3c2)c2ccccc21
InChIInChI=1S/C20H19BN6O2/c1-2-17(22)24-20(28)23-15-8-9-16(14-6-4-3-5-13(14)15)29-12-7-10-18-25-26-19(21)27(18)11-12/h2-7,10-11,15-16H,1,8-9H2,(H3,22,23,24,28)/t15-,16+/m0/s1
InChIKeyNHUXWNASRMATQV-JKSUJKDBSA-N
MW386.22 g/mol
LogP1.94
Rot. Bonds4

About CID 154040394

CID 154040394 (PubChem CID 154040394) has the molecular formula C20H19BN6O2 and a molecular weight of 386.22 g/mol.

Molecular Properties

Compound NameCID 154040394
PubChem CID154040394
Molecular FormulaC20H19BN6O2
Molecular Weight386.22 g/mol
Exact Mass386.17
IUPAC Name—
SMILES[H]/N=C(\C=C)NC(=O)N[C@H]1CC[C@@H](Oc2ccc3nnc([B])n3c2)c2ccccc21
InChIInChI=1S/C20H19BN6O2/c1-2-17(22)24-20(28)23-15-8-9-16(14-6-4-3-5-13(14)15)29-12-7-10-18-25-26-19(21)27(18)11-12/h2-7,10-11,15-16H,1,8-9H2,(H3,22,23,24,28)/t15-,16+/m0/s1
InChIKeyNHUXWNASRMATQV-JKSUJKDBSA-N
XLogP1.94
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154040394?
The IUPAC name of CID 154040394 (CID 154040394) is not available.
What is the SMILES notation for CID 154040394?
The canonical SMILES for CID 154040394 is [H]/N=C(\C=C)NC(=O)N[C@H]1CC[C@@H](Oc2ccc3nnc([B])n3c2)c2ccccc21.
What is the InChIKey of CID 154040394?
The InChIKey is NHUXWNASRMATQV-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H19BN6O2/c1-2-17(22)24-20(28)23-15-8-9-16(14-6-4-3-5-13(14)15)29-12-7-10-18-25-26-19(21)27(18)11-12/h2-7,10-11,15-16H,1,8-9H2,(H3,22,23,24,28)/t15-,16+/m0/s1.
What are the key properties of CID 154040394?
CID 154040394 has a molecular weight of 386.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154040394 is sourced from PubChem (CID 154040394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).