CID 146504944

C50H53Cl2FN6O5 — CID 146504944

IUPAC—
SMILESO=C1CCC(N2Cc3cccc(C#CCCCNC(=O)C45CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)(CC4)CC5)c3C2)C(=O)N1
InChIInChI=1S/C50H53Cl2FN6O5/c51-32-14-15-35-37(27-32)55-46(64)50(35)40(33-12-8-13-36(52)41(33)53)42(57-49(50)18-4-2-5-19-49)44(62)58-48-23-20-47(21-24-48,22-25-48)45(63)54-26-6-1-3-9-30-10-7-11-31-28-59(29-34(30)31)38-16-17-39(60)56-43(38)61/h7-8,10-15,27,38,40,42,57H,1-2,4-6,16-26,28-29H2,(H,54,63)(H,55,64)(H,58,62)(H,56,60,61)/t38?,40-,42+,47?,48?,50+/m0/s1
InChIKeySHNFSKGKOWCGOP-FPDDCTMPSA-N
MW907.91 g/mol
LogP7.06
Rot. Bonds8

About CID 146504944

CID 146504944 (PubChem CID 146504944) has the molecular formula C50H53Cl2FN6O5 and a molecular weight of 907.91 g/mol.

Molecular Properties

Compound NameCID 146504944
PubChem CID146504944
Molecular FormulaC50H53Cl2FN6O5
Molecular Weight907.91 g/mol
Exact Mass906.34
IUPAC Name—
SMILESO=C1CCC(N2Cc3cccc(C#CCCCNC(=O)C45CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)(CC4)CC5)c3C2)C(=O)N1
InChIInChI=1S/C50H53Cl2FN6O5/c51-32-14-15-35-37(27-32)55-46(64)50(35)40(33-12-8-13-36(52)41(33)53)42(57-49(50)18-4-2-5-19-49)44(62)58-48-23-20-47(21-24-48,22-25-48)45(63)54-26-6-1-3-9-30-10-7-11-31-28-59(29-34(30)31)38-16-17-39(60)56-43(38)61/h7-8,10-15,27,38,40,42,57H,1-2,4-6,16-26,28-29H2,(H,54,63)(H,55,64)(H,58,62)(H,56,60,61)/t38?,40-,42+,47?,48?,50+/m0/s1
InChIKeySHNFSKGKOWCGOP-FPDDCTMPSA-N
XLogP7.06
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.91
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 146504944?
The IUPAC name of CID 146504944 (CID 146504944) is not available.
What is the SMILES notation for CID 146504944?
The canonical SMILES for CID 146504944 is O=C1CCC(N2Cc3cccc(C#CCCCNC(=O)C45CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)(CC4)CC5)c3C2)C(=O)N1.
What is the InChIKey of CID 146504944?
The InChIKey is SHNFSKGKOWCGOP-FPDDCTMPSA-N. The full InChI is InChI=1S/C50H53Cl2FN6O5/c51-32-14-15-35-37(27-32)55-46(64)50(35)40(33-12-8-13-36(52)41(33)53)42(57-49(50)18-4-2-5-19-49)44(62)58-48-23-20-47(21-24-48,22-25-48)45(63)54-26-6-1-3-9-30-10-7-11-31-28-59(29-34(30)31)38-16-17-39(60)56-43(38)61/h7-8,10-15,27,38,40,42,57H,1-2,4-6,16-26,28-29H2,(H,54,63)(H,55,64)(H,58,62)(H,56,60,61)/t38?,40-,42+,47?,48?,50+/m0/s1.
What are the key properties of CID 146504944?
CID 146504944 has a molecular weight of 907.91 g/mol, XLogP of 7.06, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146504944 is sourced from PubChem (CID 146504944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).