CID 146461102

C50H51Cl2FN6O6 — CID 146461102

IUPAC—
SMILESO=C1CCC(N2Cc3c(C#CC4CCN(C(=O)CC5CCN(C(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C50H51Cl2FN6O6/c51-32-12-13-36-38(27-32)54-48(65)50(36)42(34-8-5-9-37(52)43(34)53)44(56-49(50)20-2-1-3-21-49)47(64)58-24-18-30(19-25-58)26-41(61)57-22-16-29(17-23-57)10-11-31-6-4-7-33-35(31)28-59(46(33)63)39-14-15-40(60)55-45(39)62/h4-9,12-13,27,29-30,39,42,44,56H,1-3,14-26,28H2,(H,54,65)(H,55,60,62)/t39?,42-,44+,50+/m0/s1
InChIKeyOHFQRZXCQXKPBP-LEPZCLGRSA-N
MW921.90 g/mol
LogP6.46
Rot. Bonds5

About CID 146461102

CID 146461102 (PubChem CID 146461102) has the molecular formula C50H51Cl2FN6O6 and a molecular weight of 921.90 g/mol.

Molecular Properties

Compound NameCID 146461102
PubChem CID146461102
Molecular FormulaC50H51Cl2FN6O6
Molecular Weight921.90 g/mol
Exact Mass920.32
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(C#CC4CCN(C(=O)CC5CCN(C(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C50H51Cl2FN6O6/c51-32-12-13-36-38(27-32)54-48(65)50(36)42(34-8-5-9-37(52)43(34)53)44(56-49(50)20-2-1-3-21-49)47(64)58-24-18-30(19-25-58)26-41(61)57-22-16-29(17-23-57)10-11-31-6-4-7-33-35(31)28-59(46(33)63)39-14-15-40(60)55-45(39)62/h4-9,12-13,27,29-30,39,42,44,56H,1-3,14-26,28H2,(H,54,65)(H,55,60,62)/t39?,42-,44+,50+/m0/s1
InChIKeyOHFQRZXCQXKPBP-LEPZCLGRSA-N
XLogP6.46
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.90
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 146461102?
The IUPAC name of CID 146461102 (CID 146461102) is not available.
What is the SMILES notation for CID 146461102?
The canonical SMILES for CID 146461102 is O=C1CCC(N2Cc3c(C#CC4CCN(C(=O)CC5CCN(C(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 146461102?
The InChIKey is OHFQRZXCQXKPBP-LEPZCLGRSA-N. The full InChI is InChI=1S/C50H51Cl2FN6O6/c51-32-12-13-36-38(27-32)54-48(65)50(36)42(34-8-5-9-37(52)43(34)53)44(56-49(50)20-2-1-3-21-49)47(64)58-24-18-30(19-25-58)26-41(61)57-22-16-29(17-23-57)10-11-31-6-4-7-33-35(31)28-59(46(33)63)39-14-15-40(60)55-45(39)62/h4-9,12-13,27,29-30,39,42,44,56H,1-3,14-26,28H2,(H,54,65)(H,55,60,62)/t39?,42-,44+,50+/m0/s1.
What are the key properties of CID 146461102?
CID 146461102 has a molecular weight of 921.90 g/mol, XLogP of 6.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146461102 is sourced from PubChem (CID 146461102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).