(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C24H24N4O5 — CID 122437776

IUPAC(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OC[C@@H](c1cccc3ncccc13)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C24H24N4O5/c29-23(26-31)16-6-7-17-14-28(24(30)27-9-11-32-12-10-27)21(15-33-22(17)13-16)19-3-1-5-20-18(19)4-2-8-25-20/h1-8,13,21,31H,9-12,14-15H2,(H,26,29)/t21-/m0/s1
InChIKeyBEUKGGJALCXWKM-NRFANRHFSA-N
MW448.48 g/mol
LogP2.74
Rot. Bonds2

About (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122437776) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122437776
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OC[C@@H](c1cccc3ncccc13)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C24H24N4O5/c29-23(26-31)16-6-7-17-14-28(24(30)27-9-11-32-12-10-27)21(15-33-22(17)13-16)19-3-1-5-20-18(19)4-2-8-25-20/h1-8,13,21,31H,9-12,14-15H2,(H,26,29)/t21-/m0/s1
InChIKeyBEUKGGJALCXWKM-NRFANRHFSA-N
XLogP2.74
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122437776) is (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OC[C@@H](c1cccc3ncccc13)N(C(=O)N1CCOCC1)C2.
What is the InChIKey of (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is BEUKGGJALCXWKM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O5/c29-23(26-31)16-6-7-17-14-28(24(30)27-9-11-32-12-10-27)21(15-33-22(17)13-16)19-3-1-5-20-18(19)4-2-8-25-20/h1-8,13,21,31H,9-12,14-15H2,(H,26,29)/t21-/m0/s1.
What are the key properties of (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122437776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).