6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one

C25H25F2N3O3 — CID 56953334

IUPAC6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one
SMILESCN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(C(F)F)c3)c3ccccc3c21
InChIInChI=1S/C25H25F2N3O3/c1-29-14-30(21-7-9-33-13-22(21)31)25(32)19-12-16(17-4-2-3-5-18(17)23(19)29)10-15-6-8-28-20(11-15)24(26)27/h2-6,8,11-12,21-22,24,31H,7,9-10,13-14H2,1H3/t21-,22-/m0/s1
InChIKeyGIQLGQBWQIGNHQ-VXKWHMMOSA-N
MW453.49 g/mol
LogP3.76
Rot. Bonds4

About 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one

6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one (PubChem CID 56953334) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one
PubChem CID56953334
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one
SMILESCN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(C(F)F)c3)c3ccccc3c21
InChIInChI=1S/C25H25F2N3O3/c1-29-14-30(21-7-9-33-13-22(21)31)25(32)19-12-16(17-4-2-3-5-18(17)23(19)29)10-15-6-8-28-20(11-15)24(26)27/h2-6,8,11-12,21-22,24,31H,7,9-10,13-14H2,1H3/t21-,22-/m0/s1
InChIKeyGIQLGQBWQIGNHQ-VXKWHMMOSA-N
XLogP3.76
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one (CID 56953334) is 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one is CN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(C(F)F)c3)c3ccccc3c21.
What is the InChIKey of 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
The InChIKey is GIQLGQBWQIGNHQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-29-14-30(21-7-9-33-13-22(21)31)25(32)19-12-16(17-4-2-3-5-18(17)23(19)29)10-15-6-8-28-20(11-15)24(26)27/h2-6,8,11-12,21-22,24,31H,7,9-10,13-14H2,1H3/t21-,22-/m0/s1.
What are the key properties of 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one has a molecular weight of 453.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 56953334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).