CID 156713785

C18H20BF3N4O3 — CID 156713785

IUPAC—
SMILESCC1C2(CCN(C(=O)NCC(F)(F)F)C2)CC12OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C18H20BF3N4O3/c1-10-16(3-5-26(9-16)15(27)25-8-18(20,21)22)7-17(10)13-11-2-4-23-14(11)24-6-12(13)19(28)29-17/h2,4,6,10,28H,3,5,7-9H2,1H3,(H,23,24)(H,25,27)
InChIKeyDJJLBBLROZTPIX-UHFFFAOYSA-N
MW408.19 g/mol
LogP1.48
Rot. Bonds1

About CID 156713785

CID 156713785 (PubChem CID 156713785) has the molecular formula C18H20BF3N4O3 and a molecular weight of 408.19 g/mol.

Molecular Properties

Compound NameCID 156713785
PubChem CID156713785
Molecular FormulaC18H20BF3N4O3
Molecular Weight408.19 g/mol
Exact Mass408.16
IUPAC Name—
SMILESCC1C2(CCN(C(=O)NCC(F)(F)F)C2)CC12OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C18H20BF3N4O3/c1-10-16(3-5-26(9-16)15(27)25-8-18(20,21)22)7-17(10)13-11-2-4-23-14(11)24-6-12(13)19(28)29-17/h2,4,6,10,28H,3,5,7-9H2,1H3,(H,23,24)(H,25,27)
InChIKeyDJJLBBLROZTPIX-UHFFFAOYSA-N
XLogP1.48
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 156713710
CID 156713710
CID 156713720
CID 156713720
CID 156713645
CID 156713645
CID 156713812
CID 156713812
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759
5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713660
CID 156713665
CID 156713665
CID 156713725
CID 156713725
1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
CID 156713716
5-hydroxy-3',3'-dipropylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,1'-cyclobutane]
CID 156713607
CID 156713575
CID 156713575
1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713701

Frequently Asked Questions

What is the IUPAC name of CID 156713785?
The IUPAC name of CID 156713785 (CID 156713785) is not available.
What is the SMILES notation for CID 156713785?
The canonical SMILES for CID 156713785 is CC1C2(CCN(C(=O)NCC(F)(F)F)C2)CC12OB(O)c1cnc3[nH]ccc3c12.
What is the InChIKey of CID 156713785?
The InChIKey is DJJLBBLROZTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF3N4O3/c1-10-16(3-5-26(9-16)15(27)25-8-18(20,21)22)7-17(10)13-11-2-4-23-14(11)24-6-12(13)19(28)29-17/h2,4,6,10,28H,3,5,7-9H2,1H3,(H,23,24)(H,25,27).
What are the key properties of CID 156713785?
CID 156713785 has a molecular weight of 408.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156713785 is sourced from PubChem (CID 156713785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).