(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C16H20N2O5 — CID 122440510

IUPAC(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)[C@H]1CCOC1
InChIInChI=1S/C16H20N2O5/c1-10-8-23-14-6-11(15(19)17-21)2-3-12(14)7-18(10)16(20)13-4-5-22-9-13/h2-3,6,10,13,21H,4-5,7-9H2,1H3,(H,17,19)/t10-,13-/m0/s1
InChIKeyIVUPAVSCISVPMQ-GWCFXTLKSA-N
MW320.35 g/mol
LogP0.95
Rot. Bonds2

About (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440510) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440510
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)[C@H]1CCOC1
InChIInChI=1S/C16H20N2O5/c1-10-8-23-14-6-11(15(19)17-21)2-3-12(14)7-18(10)16(20)13-4-5-22-9-13/h2-3,6,10,13,21H,4-5,7-9H2,1H3,(H,17,19)/t10-,13-/m0/s1
InChIKeyIVUPAVSCISVPMQ-GWCFXTLKSA-N
XLogP0.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440510) is (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)[C@H]1CCOC1.
What is the InChIKey of (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is IVUPAVSCISVPMQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10-8-23-14-6-11(15(19)17-21)2-3-12(14)7-18(10)16(20)13-4-5-22-9-13/h2-3,6,10,13,21H,4-5,7-9H2,1H3,(H,17,19)/t10-,13-/m0/s1.
What are the key properties of (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).