CID 177017381

C31H34B3FIN5O4 — CID 177017381

IUPAC—
SMILES[B]C([B])(c1ccc(C(C)C)cc1)N1CCC2(c3ccc4ncc(C5CCC(=O)NC5=O)cc4c3F)OC2(C)C1.[B]I.[H]/N=C/ON
InChIInChI=1S/C30H30B2FN3O3.CH4N2O.BI/c1-17(2)18-4-6-20(7-5-18)30(31,32)36-13-12-29(28(3,16-36)39-29)23-9-10-24-22(26(23)33)14-19(15-34-24)21-8-11-25(37)35-27(21)38;2-1-4-3;1-2/h4-7,9-10,14-15,17,21H,8,11-13,16H2,1-3H3,(H,35,37,38);1-2H,3H2;/b;2-1+;
InChIKeySFFNIBUJQMDRAU-JITBQSAISA-N
MW718.98 g/mol
LogP3.84
Rot. Bonds6

About CID 177017381

CID 177017381 (PubChem CID 177017381) has the molecular formula C31H34B3FIN5O4 and a molecular weight of 718.98 g/mol.

Molecular Properties

Compound NameCID 177017381
PubChem CID177017381
Molecular FormulaC31H34B3FIN5O4
Molecular Weight718.98 g/mol
Exact Mass719.19
IUPAC Name—
SMILES[B]C([B])(c1ccc(C(C)C)cc1)N1CCC2(c3ccc4ncc(C5CCC(=O)NC5=O)cc4c3F)OC2(C)C1.[B]I.[H]/N=C/ON
InChIInChI=1S/C30H30B2FN3O3.CH4N2O.BI/c1-17(2)18-4-6-20(7-5-18)30(31,32)36-13-12-29(28(3,16-36)39-29)23-9-10-24-22(26(23)33)14-19(15-34-24)21-8-11-25(37)35-27(21)38;2-1-4-3;1-2/h4-7,9-10,14-15,17,21H,8,11-13,16H2,1-3H3,(H,35,37,38);1-2H,3H2;/b;2-1+;
InChIKeySFFNIBUJQMDRAU-JITBQSAISA-N
XLogP3.84
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.98
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
CID 177017603
ethane;3-[5-fluoro-6-[1-methyl-3-(oxan-4-ylmethyl)-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016999
3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
CID 177017048
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016984
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177017465
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 177016082
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017010
3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017501
2-[4-[[(4S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]-2-ethylbutanenitrile
CID 177016633
ethane;3-[5-fluoro-2-methyl-6-[1-methyl-3-(1,2,4-oxadiazol-5-ylmethyl)-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017064
5-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 177016739
(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride
CID 177016004

Frequently Asked Questions

What is the IUPAC name of CID 177017381?
The IUPAC name of CID 177017381 (CID 177017381) is not available.
What is the SMILES notation for CID 177017381?
The canonical SMILES for CID 177017381 is [B]C([B])(c1ccc(C(C)C)cc1)N1CCC2(c3ccc4ncc(C5CCC(=O)NC5=O)cc4c3F)OC2(C)C1.[B]I.[H]/N=C/ON.
What is the InChIKey of CID 177017381?
The InChIKey is SFFNIBUJQMDRAU-JITBQSAISA-N. The full InChI is InChI=1S/C30H30B2FN3O3.CH4N2O.BI/c1-17(2)18-4-6-20(7-5-18)30(31,32)36-13-12-29(28(3,16-36)39-29)23-9-10-24-22(26(23)33)14-19(15-34-24)21-8-11-25(37)35-27(21)38;2-1-4-3;1-2/h4-7,9-10,14-15,17,21H,8,11-13,16H2,1-3H3,(H,35,37,38);1-2H,3H2;/b;2-1+;.
What are the key properties of CID 177017381?
CID 177017381 has a molecular weight of 718.98 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177017381 is sourced from PubChem (CID 177017381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).