CID 58701600

C32H38BrFN2O5 — CID 58701600

IUPAC—
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(Cc6cccc(Br)c6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C32H38BrFN2O5/c1-19-9-25-24-8-7-22-11-26-21(15-36(35-26)14-20-5-4-6-23(33)10-20)12-28(22,2)31(24,34)27(37)13-29(25,3)32(19)30(40-18-41-32)16-38-17-39-30/h4-6,10-11,15,19,24-25,27,37H,7-9,12-14,16-18H2,1-3H3/t19-,24-,25-,27-,28-,29-,30?,31-,32+/m0/s1
InChIKeyUHNRTRYKVCBJQT-SBMCOFLWSA-N
MW629.57 g/mol
LogP5.63
Rot. Bonds2

About CID 58701600

CID 58701600 (PubChem CID 58701600) has the molecular formula C32H38BrFN2O5 and a molecular weight of 629.57 g/mol.

Molecular Properties

Compound NameCID 58701600
PubChem CID58701600
Molecular FormulaC32H38BrFN2O5
Molecular Weight629.57 g/mol
Exact Mass628.19
IUPAC Name—
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(Cc6cccc(Br)c6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C32H38BrFN2O5/c1-19-9-25-24-8-7-22-11-26-21(15-36(35-26)14-20-5-4-6-23(33)10-20)12-28(22,2)31(24,34)27(37)13-29(25,3)32(19)30(40-18-41-32)16-38-17-39-30/h4-6,10-11,15,19,24-25,27,37H,7-9,12-14,16-18H2,1-3H3/t19-,24-,25-,27-,28-,29-,30?,31-,32+/m0/s1
InChIKeyUHNRTRYKVCBJQT-SBMCOFLWSA-N
XLogP5.63
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze CID 58701600 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58701600?
The IUPAC name of CID 58701600 (CID 58701600) is not available.
What is the SMILES notation for CID 58701600?
The canonical SMILES for CID 58701600 is C[C@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(Cc6cccc(Br)c6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.
What is the InChIKey of CID 58701600?
The InChIKey is UHNRTRYKVCBJQT-SBMCOFLWSA-N. The full InChI is InChI=1S/C32H38BrFN2O5/c1-19-9-25-24-8-7-22-11-26-21(15-36(35-26)14-20-5-4-6-23(33)10-20)12-28(22,2)31(24,34)27(37)13-29(25,3)32(19)30(40-18-41-32)16-38-17-39-30/h4-6,10-11,15,19,24-25,27,37H,7-9,12-14,16-18H2,1-3H3/t19-,24-,25-,27-,28-,29-,30?,31-,32+/m0/s1.
What are the key properties of CID 58701600?
CID 58701600 has a molecular weight of 629.57 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58701600 is sourced from PubChem (CID 58701600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).