CID 158317809

C30H33Cl2FN2O2 — CID 158317809

IUPAC—
SMILESCC1CCC(CC(=O)[C@@H]2NC3(CCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C30H33Cl2FN2O2/c1-17-7-9-18(10-8-17)15-24(36)27-25(20-5-4-6-22(32)26(20)33)30(29(35-27)13-2-3-14-29)21-12-11-19(31)16-23(21)34-28(30)37/h4-6,11-12,16-18,25,27,35H,2-3,7-10,13-15H2,1H3,(H,34,37)/t17?,18?,25-,27-,30+/m0/s1
InChIKeyBQEIEDWIDGZGFY-VWLNHEIESA-N
MW543.51 g/mol
LogP7.18
Rot. Bonds4

About CID 158317809

CID 158317809 (PubChem CID 158317809) has the molecular formula C30H33Cl2FN2O2 and a molecular weight of 543.51 g/mol.

Molecular Properties

Compound NameCID 158317809
PubChem CID158317809
Molecular FormulaC30H33Cl2FN2O2
Molecular Weight543.51 g/mol
Exact Mass542.19
IUPAC Name—
SMILESCC1CCC(CC(=O)[C@@H]2NC3(CCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C30H33Cl2FN2O2/c1-17-7-9-18(10-8-17)15-24(36)27-25(20-5-4-6-22(32)26(20)33)30(29(35-27)13-2-3-14-29)21-12-11-19(31)16-23(21)34-28(30)37/h4-6,11-12,16-18,25,27,35H,2-3,7-10,13-15H2,1H3,(H,34,37)/t17?,18?,25-,27-,30+/m0/s1
InChIKeyBQEIEDWIDGZGFY-VWLNHEIESA-N
XLogP7.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 158317809?
The IUPAC name of CID 158317809 (CID 158317809) is not available.
What is the SMILES notation for CID 158317809?
The canonical SMILES for CID 158317809 is CC1CCC(CC(=O)[C@@H]2NC3(CCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1.
What is the InChIKey of CID 158317809?
The InChIKey is BQEIEDWIDGZGFY-VWLNHEIESA-N. The full InChI is InChI=1S/C30H33Cl2FN2O2/c1-17-7-9-18(10-8-17)15-24(36)27-25(20-5-4-6-22(32)26(20)33)30(29(35-27)13-2-3-14-29)21-12-11-19(31)16-23(21)34-28(30)37/h4-6,11-12,16-18,25,27,35H,2-3,7-10,13-15H2,1H3,(H,34,37)/t17?,18?,25-,27-,30+/m0/s1.
What are the key properties of CID 158317809?
CID 158317809 has a molecular weight of 543.51 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158317809 is sourced from PubChem (CID 158317809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).