3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C21H13Cl2FN4O3 — CID 163301044

IUPAC3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H13Cl2FN4O3/c22-13-7-12(8-14(23)18(13)29)20(30)27-16-5-1-4-15-17(16)21(31)28(10-26-15)9-11-3-2-6-25-19(11)24/h1-8,10,29H,9H2,(H,27,30)
InChIKeyKFRBOBRBSVXCQN-UHFFFAOYSA-N
MW459.26 g/mol
LogP4.24
Rot. Bonds4

About 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301044) has the molecular formula C21H13Cl2FN4O3 and a molecular weight of 459.26 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301044
Molecular FormulaC21H13Cl2FN4O3
Molecular Weight459.26 g/mol
Exact Mass458.03
IUPAC Name3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H13Cl2FN4O3/c22-13-7-12(8-14(23)18(13)29)20(30)27-16-5-1-4-15-17(16)21(31)28(10-26-15)9-11-3-2-6-25-19(11)24/h1-8,10,29H,9H2,(H,27,30)
InChIKeyKFRBOBRBSVXCQN-UHFFFAOYSA-N
XLogP4.24
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 163301044) is 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is O=C(Nc1cccc2ncn(Cc3cccnc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is KFRBOBRBSVXCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN4O3/c22-13-7-12(8-14(23)18(13)29)20(30)27-16-5-1-4-15-17(16)21(31)28(10-26-15)9-11-3-2-6-25-19(11)24/h1-8,10,29H,9H2,(H,27,30).
What are the key properties of 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 459.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[(2-fluoro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).