6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

C24H21F2N3O4 — CID 51001018

IUPAC6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(OC(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C24H21F2N3O4/c25-24(26)33-21-6-5-14(11-27-21)9-15-10-18-22(17-4-2-1-3-16(15)17)28-13-29(23(18)31)19-7-8-32-12-20(19)30/h1-6,10-11,13,19-20,24,30H,7-9,12H2/t19-,20-/m0/s1
InChIKeyNNCPHTWYIKLLDZ-PMACEKPBSA-N
MW453.45 g/mol
LogP3.46
Rot. Bonds5

About 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (PubChem CID 51001018) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
PubChem CID51001018
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(OC(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C24H21F2N3O4/c25-24(26)33-21-6-5-14(11-27-21)9-15-10-18-22(17-4-2-1-3-16(15)17)28-13-29(23(18)31)19-7-8-32-12-20(19)30/h1-6,10-11,13,19-20,24,30H,7-9,12H2/t19-,20-/m0/s1
InChIKeyNNCPHTWYIKLLDZ-PMACEKPBSA-N
XLogP3.46
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (CID 51001018) is 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(OC(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.
What is the InChIKey of 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The InChIKey is NNCPHTWYIKLLDZ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c25-24(26)33-21-6-5-14(11-27-21)9-15-10-18-22(17-4-2-1-3-16(15)17)28-13-29(23(18)31)19-7-8-32-12-20(19)30/h1-6,10-11,13,19-20,24,30H,7-9,12H2/t19-,20-/m0/s1.
What are the key properties of 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one has a molecular weight of 453.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 51001018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).