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

C24H21F2N3O3 — CID 51000939

IUPAC6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(C(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C24H21F2N3O3/c25-23(26)19-6-5-14(11-27-19)9-15-10-18-22(17-4-2-1-3-16(15)17)28-13-29(24(18)31)20-7-8-32-12-21(20)30/h1-6,10-11,13,20-21,23,30H,7-9,12H2/t20-,21-/m0/s1
InChIKeyKBYIRGJANHTWCZ-SFTDATJTSA-N
MW437.45 g/mol
LogP3.80
Rot. Bonds4

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

6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (PubChem CID 51000939) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
PubChem CID51000939
Molecular FormulaC24H21F2N3O3
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(C(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C24H21F2N3O3/c25-23(26)19-6-5-14(11-27-19)9-15-10-18-22(17-4-2-1-3-16(15)17)28-13-29(24(18)31)20-7-8-32-12-21(20)30/h1-6,10-11,13,20-21,23,30H,7-9,12H2/t20-,21-/m0/s1
InChIKeyKBYIRGJANHTWCZ-SFTDATJTSA-N
XLogP3.80
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (CID 51000939) is 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(C(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.
What is the InChIKey of 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The InChIKey is KBYIRGJANHTWCZ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c25-23(26)19-6-5-14(11-27-19)9-15-10-18-22(17-4-2-1-3-16(15)17)28-13-29(24(18)31)20-7-8-32-12-21(20)30/h1-6,10-11,13,20-21,23,30H,7-9,12H2/t20-,21-/m0/s1.
What are the key properties of 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one has a molecular weight of 437.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 51000939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).