CID 174100383

C23H20B4F2N4O4 — CID 174100383

IUPAC—
SMILES[B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)cc(C(F)F)nc5c(C)c4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C23H20B4F2N4O4/c1-11-12(2)21(31-33-18(34)10-15(19(28)29)30-20(11)33)32-7-5-13(6-8-32)35-14-3-4-16-17(9-14)37-23(26,27)22(24,25)36-16/h3-4,9-10,13,19H,5-8H2,1-2H3
InChIKeySACKKPAAXVMPJK-UHFFFAOYSA-N
MW497.68 g/mol
LogP1.44
Rot. Bonds4

About CID 174100383

CID 174100383 (PubChem CID 174100383) has the molecular formula C23H20B4F2N4O4 and a molecular weight of 497.68 g/mol.

Molecular Properties

Compound NameCID 174100383
PubChem CID174100383
Molecular FormulaC23H20B4F2N4O4
Molecular Weight497.68 g/mol
Exact Mass498.18
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)cc(C(F)F)nc5c(C)c4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C23H20B4F2N4O4/c1-11-12(2)21(31-33-18(34)10-15(19(28)29)30-20(11)33)32-7-5-13(6-8-32)35-14-3-4-16-17(9-14)37-23(26,27)22(24,25)36-16/h3-4,9-10,13,19H,5-8H2,1-2H3
InChIKeySACKKPAAXVMPJK-UHFFFAOYSA-N
XLogP1.44
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 174100385
CID 174100385
CID 174100395
CID 174100395
CID 174100438
CID 174100438
9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one
CID 169021594
CID 174100413
CID 174100413
7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
CID 170108656
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-3,7-dimethylpyrimido[1,2-a]pyrimidin-6-one
CID 178171859
3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile
CID 177019982
6-[4-(4-methoxyphenoxy)piperidin-1-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 177020009
2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129278072
2-[4-(3-chloro-4-methylphenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277559
6-[1-(6-chloro-2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]oxy-3,4-dihydro-2H-1,4-benzoxazine
CID 142386880

Frequently Asked Questions

What is the IUPAC name of CID 174100383?
The IUPAC name of CID 174100383 (CID 174100383) is not available.
What is the SMILES notation for CID 174100383?
The canonical SMILES for CID 174100383 is [B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)cc(C(F)F)nc5c(C)c4C)CC3)cc2OC1([B])[B].
What is the InChIKey of CID 174100383?
The InChIKey is SACKKPAAXVMPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20B4F2N4O4/c1-11-12(2)21(31-33-18(34)10-15(19(28)29)30-20(11)33)32-7-5-13(6-8-32)35-14-3-4-16-17(9-14)37-23(26,27)22(24,25)36-16/h3-4,9-10,13,19H,5-8H2,1-2H3.
What are the key properties of CID 174100383?
CID 174100383 has a molecular weight of 497.68 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100383 is sourced from PubChem (CID 174100383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).