CID 164721965

C50H69Cl2FN4O5 — CID 164721965

IUPAC—
SMILESCOC(=O)C1(C)CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C50H69Cl2FN4O5/c1-27(2)33-12-9-29(5)23-37(33)48(38-24-30(6)10-13-34(38)28(3)4)18-20-49(21-19-48)50(36-14-11-31(51)25-39(36)56-45(50)59)40(35-16-22-54-43(52)41(35)53)42(57-49)44(58)55-32-15-17-47(7,62-26-32)46(60)61-8/h11,14,16,22,25,27-30,32-34,37-38,40,42,57H,9-10,12-13,15,17-21,23-24,26H2,1-8H3,(H,55,58)(H,56,59)/t29?,30?,32-,33?,34?,37?,38?,40+,42-,47?,48?,49?,50-/m1/s1
InChIKeyXLHWUBKDRSTEQZ-GHEJNUPYSA-N
MW896.03 g/mol
LogP10.42
Rot. Bonds8

About CID 164721965

CID 164721965 (PubChem CID 164721965) has the molecular formula C50H69Cl2FN4O5 and a molecular weight of 896.03 g/mol.

Molecular Properties

Compound NameCID 164721965
PubChem CID164721965
Molecular FormulaC50H69Cl2FN4O5
Molecular Weight896.03 g/mol
Exact Mass894.46
IUPAC Name—
SMILESCOC(=O)C1(C)CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C50H69Cl2FN4O5/c1-27(2)33-12-9-29(5)23-37(33)48(38-24-30(6)10-13-34(38)28(3)4)18-20-49(21-19-48)50(36-14-11-31(51)25-39(36)56-45(50)59)40(35-16-22-54-43(52)41(35)53)42(57-49)44(58)55-32-15-17-47(7,62-26-32)46(60)61-8/h11,14,16,22,25,27-30,32-34,37-38,40,42,57H,9-10,12-13,15,17-21,23-24,26H2,1-8H3,(H,55,58)(H,56,59)/t29?,30?,32-,33?,34?,37?,38?,40+,42-,47?,48?,49?,50-/m1/s1
InChIKeyXLHWUBKDRSTEQZ-GHEJNUPYSA-N
XLogP10.42
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.03
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164721965?
The IUPAC name of CID 164721965 (CID 164721965) is not available.
What is the SMILES notation for CID 164721965?
The canonical SMILES for CID 164721965 is COC(=O)C1(C)CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.
What is the InChIKey of CID 164721965?
The InChIKey is XLHWUBKDRSTEQZ-GHEJNUPYSA-N. The full InChI is InChI=1S/C50H69Cl2FN4O5/c1-27(2)33-12-9-29(5)23-37(33)48(38-24-30(6)10-13-34(38)28(3)4)18-20-49(21-19-48)50(36-14-11-31(51)25-39(36)56-45(50)59)40(35-16-22-54-43(52)41(35)53)42(57-49)44(58)55-32-15-17-47(7,62-26-32)46(60)61-8/h11,14,16,22,25,27-30,32-34,37-38,40,42,57H,9-10,12-13,15,17-21,23-24,26H2,1-8H3,(H,55,58)(H,56,59)/t29?,30?,32-,33?,34?,37?,38?,40+,42-,47?,48?,49?,50-/m1/s1.
What are the key properties of CID 164721965?
CID 164721965 has a molecular weight of 896.03 g/mol, XLogP of 10.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164721965 is sourced from PubChem (CID 164721965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).