CID 167911784

C29H38F3N3O6 — CID 167911784

IUPAC—
SMILESO=C(O)C(F)(F)F.O=C1NCC2CN(CCC23CCOCC3)C(=O)C2(C/C=C/COc3ccccc31)CCCNC2
InChIInChI=1S/C27H37N3O4.C2HF3O2/c31-24-22-6-1-2-7-23(22)34-15-4-3-8-27(9-5-13-28-20-27)25(32)30-14-10-26(11-16-33-17-12-26)21(19-30)18-29-24;3-2(4,5)1(6)7/h1-4,6-7,21,28H,5,8-20H2,(H,29,31);(H,6,7)/b4-3+;
InChIKeyLSRWZAAMQKWKEO-BJILWQEISA-N
MW581.63 g/mol
LogP3.40
Rot. Bonds

About CID 167911784

CID 167911784 (PubChem CID 167911784) has the molecular formula C29H38F3N3O6 and a molecular weight of 581.63 g/mol.

Molecular Properties

Compound NameCID 167911784
PubChem CID167911784
Molecular FormulaC29H38F3N3O6
Molecular Weight581.63 g/mol
Exact Mass581.27
IUPAC Name—
SMILESO=C(O)C(F)(F)F.O=C1NCC2CN(CCC23CCOCC3)C(=O)C2(C/C=C/COc3ccccc31)CCCNC2
InChIInChI=1S/C27H37N3O4.C2HF3O2/c31-24-22-6-1-2-7-23(22)34-15-4-3-8-27(9-5-13-28-20-27)25(32)30-14-10-26(11-16-33-17-12-26)21(19-30)18-29-24;3-2(4,5)1(6)7/h1-4,6-7,21,28H,5,8-20H2,(H,29,31);(H,6,7)/b4-3+;
InChIKeyLSRWZAAMQKWKEO-BJILWQEISA-N
XLogP3.40
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid
CID 154879076
9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
CID 171145596
(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid
CID 167826181
(1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid
CID 166420074
(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
CID 110063336
(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione
CID 166410321
(4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
CID 167832421
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883
tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate
CID 133071803
1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide
CID 110063626
2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 160560664
2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide
CID 110063612

Frequently Asked Questions

What is the IUPAC name of CID 167911784?
The IUPAC name of CID 167911784 (CID 167911784) is not available.
What is the SMILES notation for CID 167911784?
The canonical SMILES for CID 167911784 is O=C(O)C(F)(F)F.O=C1NCC2CN(CCC23CCOCC3)C(=O)C2(C/C=C/COc3ccccc31)CCCNC2.
What is the InChIKey of CID 167911784?
The InChIKey is LSRWZAAMQKWKEO-BJILWQEISA-N. The full InChI is InChI=1S/C27H37N3O4.C2HF3O2/c31-24-22-6-1-2-7-23(22)34-15-4-3-8-27(9-5-13-28-20-27)25(32)30-14-10-26(11-16-33-17-12-26)21(19-30)18-29-24;3-2(4,5)1(6)7/h1-4,6-7,21,28H,5,8-20H2,(H,29,31);(H,6,7)/b4-3+;.
What are the key properties of CID 167911784?
CID 167911784 has a molecular weight of 581.63 g/mol, XLogP of 3.40, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167911784 is sourced from PubChem (CID 167911784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).