CID 89337000

C24H28BFN4O3 — CID 89337000

IUPAC—
SMILES[B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2cc3c(cc2F)CCN(C)CC3)cc1
InChIInChI=1S/C24H28BFN4O3/c1-29-9-7-15-11-20(26)21(12-16(15)8-10-29)28-23(31)22-13-19(33-2)14-30(22)24(32)27-18-5-3-17(25)4-6-18/h3-6,11-12,19,22H,7-10,13-14H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyOWDOORMPMLDZOV-UHFFFAOYSA-N
MW450.32 g/mol
LogP1.91
Rot. Bonds4

About CID 89337000

CID 89337000 (PubChem CID 89337000) has the molecular formula C24H28BFN4O3 and a molecular weight of 450.32 g/mol.

Molecular Properties

Compound NameCID 89337000
PubChem CID89337000
Molecular FormulaC24H28BFN4O3
Molecular Weight450.32 g/mol
Exact Mass450.22
IUPAC Name—
SMILES[B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2cc3c(cc2F)CCN(C)CC3)cc1
InChIInChI=1S/C24H28BFN4O3/c1-29-9-7-15-11-20(26)21(12-16(15)8-10-29)28-23(31)22-13-19(33-2)14-30(22)24(32)27-18-5-3-17(25)4-6-18/h3-6,11-12,19,22H,7-10,13-14H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyOWDOORMPMLDZOV-UHFFFAOYSA-N
XLogP1.91
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89337135
CID 89337135
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
CID 89337005
CID 89337005
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526113
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24857779
4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid
CID 22181625
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10311348
(2R,4R)-2-N-[4-(5-chloro-2-oxo-1-pyridinyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59768169
(2R,4R)-1-N-(4-bromophenyl)-2-N-[(1S)-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59511994
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-hydroxy-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68808052
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462

Frequently Asked Questions

What is the IUPAC name of CID 89337000?
The IUPAC name of CID 89337000 (CID 89337000) is not available.
What is the SMILES notation for CID 89337000?
The canonical SMILES for CID 89337000 is [B]c1ccc(NC(=O)N2CC(OC)CC2C(=O)Nc2cc3c(cc2F)CCN(C)CC3)cc1.
What is the InChIKey of CID 89337000?
The InChIKey is OWDOORMPMLDZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BFN4O3/c1-29-9-7-15-11-20(26)21(12-16(15)8-10-29)28-23(31)22-13-19(33-2)14-30(22)24(32)27-18-5-3-17(25)4-6-18/h3-6,11-12,19,22H,7-10,13-14H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of CID 89337000?
CID 89337000 has a molecular weight of 450.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89337000 is sourced from PubChem (CID 89337000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).