2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide

C20H23ClN6O6 — CID 143975118

IUPAC2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H23ClN6O6/c1-7(2)23-16(29)11(22)12-14(28)10(21)13-9(24-12)6-20(15-8(3)33-5-4-27(13)15)17(30)25-19(32)26-18(20)31/h7-8,15,22,28H,4-6H2,1-3H3,(H,23,29)(H2,25,26,30,31,32)/b22-11-/t8-,15?/m0/s1
InChIKeyZBCOOSUOHKZUJV-MELANQICSA-N
MW478.89 g/mol
LogP-0.16
Rot. Bonds3

About 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide

2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide (PubChem CID 143975118) has the molecular formula C20H23ClN6O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide
PubChem CID143975118
Molecular FormulaC20H23ClN6O6
Molecular Weight478.89 g/mol
Exact Mass478.14
IUPAC Name2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H23ClN6O6/c1-7(2)23-16(29)11(22)12-14(28)10(21)13-9(24-12)6-20(15-8(3)33-5-4-27(13)15)17(30)25-19(32)26-18(20)31/h7-8,15,22,28H,4-6H2,1-3H3,(H,23,29)(H2,25,26,30,31,32)/b22-11-/t8-,15?/m0/s1
InChIKeyZBCOOSUOHKZUJV-MELANQICSA-N
XLogP-0.16
TPSA173.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide (CID 143975118) is 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide is [H]/N=C(\C(=O)NC(C)C)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide?
The InChIKey is ZBCOOSUOHKZUJV-MELANQICSA-N. The full InChI is InChI=1S/C20H23ClN6O6/c1-7(2)23-16(29)11(22)12-14(28)10(21)13-9(24-12)6-20(15-8(3)33-5-4-27(13)15)17(30)25-19(32)26-18(20)31/h7-8,15,22,28H,4-6H2,1-3H3,(H,23,29)(H2,25,26,30,31,32)/b22-11-/t8-,15?/m0/s1.
What are the key properties of 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide?
2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide has a molecular weight of 478.89 g/mol, XLogP of -0.16, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-imino-N-propan-2-ylacetamide is sourced from PubChem (CID 143975118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).