CID 174100438

C22H21BF2N4O4 — CID 174100438

IUPAC—
SMILES[B]C1(Oc2ccc3c(c2)OCCO3)CCN(c2nn3c(=O)cc(C(F)F)nc3cc2C)CC1
InChIInChI=1S/C22H21BF2N4O4/c1-13-10-18-26-15(20(24)25)12-19(30)29(18)27-21(13)28-6-4-22(23,5-7-28)33-14-2-3-16-17(11-14)32-9-8-31-16/h2-3,10-12,20H,4-9H2,1H3
InChIKeyDOQFTPKZWKIGRY-UHFFFAOYSA-N
MW454.24 g/mol
LogP2.65
Rot. Bonds4

About CID 174100438

CID 174100438 (PubChem CID 174100438) has the molecular formula C22H21BF2N4O4 and a molecular weight of 454.24 g/mol.

Molecular Properties

Compound NameCID 174100438
PubChem CID174100438
Molecular FormulaC22H21BF2N4O4
Molecular Weight454.24 g/mol
Exact Mass454.16
IUPAC Name—
SMILES[B]C1(Oc2ccc3c(c2)OCCO3)CCN(c2nn3c(=O)cc(C(F)F)nc3cc2C)CC1
InChIInChI=1S/C22H21BF2N4O4/c1-13-10-18-26-15(20(24)25)12-19(30)29(18)27-21(13)28-6-4-22(23,5-7-28)33-14-2-3-16-17(11-14)32-9-8-31-16/h2-3,10-12,20H,4-9H2,1H3
InChIKeyDOQFTPKZWKIGRY-UHFFFAOYSA-N
XLogP2.65
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 52.65
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

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
CID 174100385
CID 174100385
7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 170108648
CID 174100480
CID 174100480
5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447565
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-3,7-dimethylpyrimido[1,2-a]pyrimidin-6-one
CID 178171859
2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 175901811
7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 169021584
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one
CID 63172847
CID 174100395
CID 174100395
4-(1,3-benzodioxol-5-yloxy)-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 56894278
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

Frequently Asked Questions

What is the IUPAC name of CID 174100438?
The IUPAC name of CID 174100438 (CID 174100438) is not available.
What is the SMILES notation for CID 174100438?
The canonical SMILES for CID 174100438 is [B]C1(Oc2ccc3c(c2)OCCO3)CCN(c2nn3c(=O)cc(C(F)F)nc3cc2C)CC1.
What is the InChIKey of CID 174100438?
The InChIKey is DOQFTPKZWKIGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF2N4O4/c1-13-10-18-26-15(20(24)25)12-19(30)29(18)27-21(13)28-6-4-22(23,5-7-28)33-14-2-3-16-17(11-14)32-9-8-31-16/h2-3,10-12,20H,4-9H2,1H3.
What are the key properties of CID 174100438?
CID 174100438 has a molecular weight of 454.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100438 is sourced from PubChem (CID 174100438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).