CID 90266369

C23H25BN4O5 — CID 90266369

IUPAC—
SMILES[B]N1CCC[C@H]2CN(c3ccc(-c4ccc5c(c4)OC[C@H]4[C@H](CO)OC(=O)N54)nc3)C[C@]21O
InChIInChI=1S/C23H25BN4O5/c24-27-7-1-2-15-10-26(13-23(15,27)31)16-4-5-17(25-9-16)14-3-6-18-20(8-14)32-12-19-21(11-29)33-22(30)28(18)19/h3-6,8-9,15,19,21,29,31H,1-2,7,10-13H2/t15-,19-,21-,23-/m0/s1
InChIKeyVJEWEFKVFDHQQD-SKRIEOTFSA-N
MW448.29 g/mol
LogP1.13
Rot. Bonds3

About CID 90266369

CID 90266369 (PubChem CID 90266369) has the molecular formula C23H25BN4O5 and a molecular weight of 448.29 g/mol.

Molecular Properties

Compound NameCID 90266369
PubChem CID90266369
Molecular FormulaC23H25BN4O5
Molecular Weight448.29 g/mol
Exact Mass448.19
IUPAC Name—
SMILES[B]N1CCC[C@H]2CN(c3ccc(-c4ccc5c(c4)OC[C@H]4[C@H](CO)OC(=O)N54)nc3)C[C@]21O
InChIInChI=1S/C23H25BN4O5/c24-27-7-1-2-15-10-26(13-23(15,27)31)16-4-5-17(25-9-16)14-3-6-18-20(8-14)32-12-19-21(11-29)33-22(30)28(18)19/h3-6,8-9,15,19,21,29,31H,1-2,7,10-13H2/t15-,19-,21-,23-/m0/s1
InChIKeyVJEWEFKVFDHQQD-SKRIEOTFSA-N
XLogP1.13
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601236
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-oxomorpholin-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601380
5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
CID 78128507
7-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 78128682
(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 163986939
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601239
(3R,3aR)-3-(hydroxymethyl)-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295587
(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one
CID 163460439
N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 54675608
(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158628808
[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy-hydroxy-oxophosphanium
CID 118535597
2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione
CID 118581551

Frequently Asked Questions

What is the IUPAC name of CID 90266369?
The IUPAC name of CID 90266369 (CID 90266369) is not available.
What is the SMILES notation for CID 90266369?
The canonical SMILES for CID 90266369 is [B]N1CCC[C@H]2CN(c3ccc(-c4ccc5c(c4)OC[C@H]4[C@H](CO)OC(=O)N54)nc3)C[C@]21O.
What is the InChIKey of CID 90266369?
The InChIKey is VJEWEFKVFDHQQD-SKRIEOTFSA-N. The full InChI is InChI=1S/C23H25BN4O5/c24-27-7-1-2-15-10-26(13-23(15,27)31)16-4-5-17(25-9-16)14-3-6-18-20(8-14)32-12-19-21(11-29)33-22(30)28(18)19/h3-6,8-9,15,19,21,29,31H,1-2,7,10-13H2/t15-,19-,21-,23-/m0/s1.
What are the key properties of CID 90266369?
CID 90266369 has a molecular weight of 448.29 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90266369 is sourced from PubChem (CID 90266369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).