CID 163921860

C27H34BFN3O3 — CID 163921860

IUPAC—
SMILES[H]/N=C(\C)OCc1c([B]OC(C)(C)C(C)C)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C27H34BFN3O3/c1-16(2)27(7,8)35-28-21-10-9-11-23(20(21)15-34-17(3)30)32-25(33)24-18(14-31-32)12-19(13-22(24)29)26(4,5)6/h9-14,16,30H,15H2,1-8H3/b30-17+
InChIKeyLHSQSKTYOQTNRN-OCSSWDANSA-N
MW478.40 g/mol
LogP5.03
Rot. Bonds7

About CID 163921860

CID 163921860 (PubChem CID 163921860) has the molecular formula C27H34BFN3O3 and a molecular weight of 478.40 g/mol.

Molecular Properties

Compound NameCID 163921860
PubChem CID163921860
Molecular FormulaC27H34BFN3O3
Molecular Weight478.40 g/mol
Exact Mass478.27
IUPAC Name—
SMILES[H]/N=C(\C)OCc1c([B]OC(C)(C)C(C)C)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C27H34BFN3O3/c1-16(2)27(7,8)35-28-21-10-9-11-23(20(21)15-34-17(3)30)32-25(33)24-18(14-31-32)12-19(13-22(24)29)26(4,5)6/h9-14,16,30H,15H2,1-8H3/b30-17+
InChIKeyLHSQSKTYOQTNRN-OCSSWDANSA-N
XLogP5.03
TPSA77.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 59473769
[2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate
CID 122603876
2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
CID 123195273
methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate
CID 122603919
4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
CID 71015850
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
CID 122603912
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile
CID 71036633
(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
CID 90391269
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate
CID 123435498
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate
CID 123743929
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,2-dihydroxyethyl)-3a,7a-dihydropyrrolo[2,3-b]pyridine-3-carboxamide
CID 71040773
methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate
CID 122603918

Frequently Asked Questions

What is the IUPAC name of CID 163921860?
The IUPAC name of CID 163921860 (CID 163921860) is not available.
What is the SMILES notation for CID 163921860?
The canonical SMILES for CID 163921860 is [H]/N=C(\C)OCc1c([B]OC(C)(C)C(C)C)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of CID 163921860?
The InChIKey is LHSQSKTYOQTNRN-OCSSWDANSA-N. The full InChI is InChI=1S/C27H34BFN3O3/c1-16(2)27(7,8)35-28-21-10-9-11-23(20(21)15-34-17(3)30)32-25(33)24-18(14-31-32)12-19(13-22(24)29)26(4,5)6/h9-14,16,30H,15H2,1-8H3/b30-17+.
What are the key properties of CID 163921860?
CID 163921860 has a molecular weight of 478.40 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163921860 is sourced from PubChem (CID 163921860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).