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

C20H18ClFN6O3 — CID 167249975

IUPAC8-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
SMILESCn1nnc(CC2COc3cc(F)ccc3N2Cc2cc(Cl)c3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C20H18ClFN6O3/c1-27-25-18(24-26-27)7-13-9-30-17-6-12(22)2-3-16(17)28(13)8-11-4-14(21)20-15(5-11)23-19(29)10-31-20/h2-6,13H,7-10H2,1H3,(H,23,29)
InChIKeyUKEMLQWEXZUHHD-UHFFFAOYSA-N
MW444.85 g/mol
LogP2.34
Rot. Bonds4

About 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

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 (PubChem CID 167249975) has the molecular formula C20H18ClFN6O3 and a molecular weight of 444.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID167249975
Molecular FormulaC20H18ClFN6O3
Molecular Weight444.85 g/mol
Exact Mass444.11
IUPAC Name8-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
SMILESCn1nnc(CC2COc3cc(F)ccc3N2Cc2cc(Cl)c3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C20H18ClFN6O3/c1-27-25-18(24-26-27)7-13-9-30-17-6-12(22)2-3-16(17)28(13)8-11-4-14(21)20-15(5-11)23-19(29)10-31-20/h2-6,13H,7-10H2,1H3,(H,23,29)
InChIKeyUKEMLQWEXZUHHD-UHFFFAOYSA-N
XLogP2.34
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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
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
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
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
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-(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnc(CC2COc3cc(F)ccc3N2Cc2cc(Cl)c3c(c2)NC(=O)CO3)n1.
What is the InChIKey of 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?
The InChIKey is UKEMLQWEXZUHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O3/c1-27-25-18(24-26-27)7-13-9-30-17-6-12(22)2-3-16(17)28(13)8-11-4-14(21)20-15(5-11)23-19(29)10-31-20/h2-6,13H,7-10H2,1H3,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 444.85 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167249975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).