8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

C20H17ClFN5O3 — CID 167249537

IUPAC8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(CN3c4ccc(F)cc4OC[C@H]3Cc3cn[nH]n3)cc2N1
InChIInChI=1S/C20H17ClFN5O3/c21-15-3-11(4-16-20(15)30-10-19(28)24-16)8-27-14(6-13-7-23-26-25-13)9-29-18-5-12(22)1-2-17(18)27/h1-5,7,14H,6,8-10H2,(H,24,28)(H,23,25,26)/t14-/m1/s1
InChIKeyPJBXNULYIJYSHV-CQSZACIVSA-N
MW429.84 g/mol
LogP2.94
Rot. Bonds4

About 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 167249537) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID167249537
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(CN3c4ccc(F)cc4OC[C@H]3Cc3cn[nH]n3)cc2N1
InChIInChI=1S/C20H17ClFN5O3/c21-15-3-11(4-16-20(15)30-10-19(28)24-16)8-27-14(6-13-7-23-26-25-13)9-29-18-5-12(22)1-2-17(18)27/h1-5,7,14H,6,8-10H2,(H,24,28)(H,23,25,26)/t14-/m1/s1
InChIKeyPJBXNULYIJYSHV-CQSZACIVSA-N
XLogP2.94
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

8-chloro-6-[[7-fluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249975
8-chloro-6-[[7-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249970
8-chloro-6-[[(3S)-7-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249416
8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 167249410
6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 176611637
6-[[(3S)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249561
N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249566
7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249763
5-fluoro-6-[[(3R)-7-fluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249446
2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249480
5-fluoro-6-[[(3R)-7-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249528
6-[[(3S)-5,7-difluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249634

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 167249537) is 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(CN3c4ccc(F)cc4OC[C@H]3Cc3cn[nH]n3)cc2N1.
What is the InChIKey of 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PJBXNULYIJYSHV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c21-15-3-11(4-16-20(15)30-10-19(28)24-16)8-27-14(6-13-7-23-26-25-13)9-29-18-5-12(22)1-2-17(18)27/h1-5,7,14H,6,8-10H2,(H,24,28)(H,23,25,26)/t14-/m1/s1.
What are the key properties of 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 429.84 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167249537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).