N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide

C20H19N7O4 — CID 175956600

IUPACN-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(-c5nnn(C)n5)nc4)ccc3O[C@@H]12
InChIInChI=1S/C20H19N7O4/c1-11(28)21-9-17-19-27(20(29)31-17)10-14-7-12(4-6-16(14)30-19)13-3-5-15(22-8-13)18-23-25-26(2)24-18/h3-8,17,19H,9-10H2,1-2H3,(H,21,28)/t17-,19-/m0/s1
InChIKeyGBVWLCDWAFKFQX-HKUYNNGSSA-N
MW421.42 g/mol
LogP1.11
Rot. Bonds4

About N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide (PubChem CID 175956600) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
PubChem CID175956600
Molecular FormulaC20H19N7O4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC NameN-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(-c5nnn(C)n5)nc4)ccc3O[C@@H]12
InChIInChI=1S/C20H19N7O4/c1-11(28)21-9-17-19-27(20(29)31-17)10-14-7-12(4-6-16(14)30-19)13-3-5-15(22-8-13)18-23-25-26(2)24-18/h3-8,17,19H,9-10H2,1-2H3,(H,21,28)/t17-,19-/m0/s1
InChIKeyGBVWLCDWAFKFQX-HKUYNNGSSA-N
XLogP1.11
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
CID 175956588
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91162427
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91061473
sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate
CID 59243409
N-[[(3S)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096
(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987075
(5S)-5-(aminomethyl)-3-[2-methyl-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one
CID 71064226
N-[[(3S)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063994
N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987139
2-amino-N-[[(5S)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58917774
N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 159999584
5-(fluoromethyl)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one
CID 72752411

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide (CID 175956600) is N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(-c5nnn(C)n5)nc4)ccc3O[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is GBVWLCDWAFKFQX-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-11(28)21-9-17-19-27(20(29)31-17)10-14-7-12(4-6-16(14)30-19)13-3-5-15(22-8-13)18-23-25-26(2)24-18/h3-8,17,19H,9-10H2,1-2H3,(H,21,28)/t17-,19-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 421.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 175956600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).