CID 87727672

C25H33AsFN2O3 — CID 87727672

IUPAC—
SMILESCOc1ccc(-c2cncc(F)c2)cc1C[As]C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33AsFN2O3/c1-25(2,3)32-24(30)29(4)22-9-7-20(8-10-22)26-14-18-12-17(6-11-23(18)31-5)19-13-21(27)16-28-15-19/h6,11-13,15-16,20,22H,7-10,14H2,1-5H3
InChIKeyLUBIIGLFYDPZSX-UHFFFAOYSA-N
MW503.47 g/mol
LogP5.70
Rot. Bonds6

About CID 87727672

CID 87727672 (PubChem CID 87727672) has the molecular formula C25H33AsFN2O3 and a molecular weight of 503.47 g/mol.

Molecular Properties

Compound NameCID 87727672
PubChem CID87727672
Molecular FormulaC25H33AsFN2O3
Molecular Weight503.47 g/mol
Exact Mass503.17
IUPAC Name—
SMILESCOc1ccc(-c2cncc(F)c2)cc1C[As]C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33AsFN2O3/c1-25(2,3)32-24(30)29(4)22-9-7-20(8-10-22)26-14-18-12-17(6-11-23(18)31-5)19-13-21(27)16-28-15-19/h6,11-13,15-16,20,22H,7-10,14H2,1-5H3
InChIKeyLUBIIGLFYDPZSX-UHFFFAOYSA-N
XLogP5.70
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
CID 59683614
[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methanamine
CID 54966138
tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
CID 59683462
tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
CID 59683602
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683566
tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 143670239
tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate
CID 143669584
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683564
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683609
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683532
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478

Frequently Asked Questions

What is the IUPAC name of CID 87727672?
The IUPAC name of CID 87727672 (CID 87727672) is not available.
What is the SMILES notation for CID 87727672?
The canonical SMILES for CID 87727672 is COc1ccc(-c2cncc(F)c2)cc1C[As]C1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of CID 87727672?
The InChIKey is LUBIIGLFYDPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33AsFN2O3/c1-25(2,3)32-24(30)29(4)22-9-7-20(8-10-22)26-14-18-12-17(6-11-23(18)31-5)19-13-21(27)16-28-15-19/h6,11-13,15-16,20,22H,7-10,14H2,1-5H3.
What are the key properties of CID 87727672?
CID 87727672 has a molecular weight of 503.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87727672 is sourced from PubChem (CID 87727672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).