4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C23H21ClFN3O3 — CID 11503118

IUPAC4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1F
InChIInChI=1S/C23H21ClFN3O3/c1-14(2)31-20-9-8-15(13-18(20)25)27-23(29)16-5-3-7-19-21(16)30-12-11-28(19)22-17(24)6-4-10-26-22/h3-10,13-14H,11-12H2,1-2H3,(H,27,29)
InChIKeyOMHLONDZOPXGAO-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.44
Rot. Bonds5

About 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11503118) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11503118
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1F
InChIInChI=1S/C23H21ClFN3O3/c1-14(2)31-20-9-8-15(13-18(20)25)27-23(29)16-5-3-7-19-21(16)30-12-11-28(19)22-17(24)6-4-10-26-22/h3-10,13-14H,11-12H2,1-2H3,(H,27,29)
InChIKeyOMHLONDZOPXGAO-UHFFFAOYSA-N
XLogP5.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11503118) is 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(C)Oc1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1F.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is OMHLONDZOPXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-14(2)31-20-9-8-15(13-18(20)25)27-23(29)16-5-3-7-19-21(16)30-12-11-28(19)22-17(24)6-4-10-26-22/h3-10,13-14H,11-12H2,1-2H3,(H,27,29).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11503118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).