CID 155726397

C34H49FN7O3 — CID 155726397

IUPAC—
SMILESC=CC(=O)N1CCN(C2=NC(OCC)=NC(C[C@@H]3Cc4c(F)cccc4N(C)C3=O)[C]2CC)CC1.CCC#N.CN1CCCC1
InChIInChI=1S/C26H33FN5O3.C5H11N.C3H5N/c1-5-18-21(16-17-15-19-20(27)9-8-10-22(19)30(4)25(17)34)28-26(35-7-3)29-24(18)32-13-11-31(12-14-32)23(33)6-2;1-6-4-2-3-5-6;1-2-3-4/h6,8-10,17,21H,2,5,7,11-16H2,1,3-4H3;2-5H2,1H3;2H2,1H3/t17-,21?;;/m0../s1
InChIKeyISHKZQWZCNAZTR-BTXBZZIISA-N
MW622.81 g/mol
LogP4.47
Rot. Bonds5

About CID 155726397

CID 155726397 (PubChem CID 155726397) has the molecular formula C34H49FN7O3 and a molecular weight of 622.81 g/mol.

Molecular Properties

Compound NameCID 155726397
PubChem CID155726397
Molecular FormulaC34H49FN7O3
Molecular Weight622.81 g/mol
Exact Mass622.39
IUPAC Name—
SMILESC=CC(=O)N1CCN(C2=NC(OCC)=NC(C[C@@H]3Cc4c(F)cccc4N(C)C3=O)[C]2CC)CC1.CCC#N.CN1CCCC1
InChIInChI=1S/C26H33FN5O3.C5H11N.C3H5N/c1-5-18-21(16-17-15-19-20(27)9-8-10-22(19)30(4)25(17)34)28-26(35-7-3)29-24(18)32-13-11-31(12-14-32)23(33)6-2;1-6-4-2-3-5-6;1-2-3-4/h6,8-10,17,21H,2,5,7,11-16H2,1,3-4H3;2-5H2,1H3;2H2,1H3/t17-,21?;;/m0../s1
InChIKeyISHKZQWZCNAZTR-BTXBZZIISA-N
XLogP4.47
TPSA104.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.81
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155726397?
The IUPAC name of CID 155726397 (CID 155726397) is not available.
What is the SMILES notation for CID 155726397?
The canonical SMILES for CID 155726397 is C=CC(=O)N1CCN(C2=NC(OCC)=NC(C[C@@H]3Cc4c(F)cccc4N(C)C3=O)[C]2CC)CC1.CCC#N.CN1CCCC1.
What is the InChIKey of CID 155726397?
The InChIKey is ISHKZQWZCNAZTR-BTXBZZIISA-N. The full InChI is InChI=1S/C26H33FN5O3.C5H11N.C3H5N/c1-5-18-21(16-17-15-19-20(27)9-8-10-22(19)30(4)25(17)34)28-26(35-7-3)29-24(18)32-13-11-31(12-14-32)23(33)6-2;1-6-4-2-3-5-6;1-2-3-4/h6,8-10,17,21H,2,5,7,11-16H2,1,3-4H3;2-5H2,1H3;2H2,1H3/t17-,21?;;/m0../s1.
What are the key properties of CID 155726397?
CID 155726397 has a molecular weight of 622.81 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155726397 is sourced from PubChem (CID 155726397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).