acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one

C24H27N3O6 — CID 163341021

IUPACacetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one
SMILESCC(=O)O.O=C([C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1)N1CCOc2ccccc2C1
InChIInChI=1S/C22H23N3O4.C2H4O2/c26-19-14-29-21(20(25(19)17-7-8-17)15-5-3-9-23-12-15)22(27)24-10-11-28-18-6-2-1-4-16(18)13-24;1-2(3)4/h1-6,9,12,17,20-21H,7-8,10-11,13-14H2;1H3,(H,3,4)/t20-,21+;/m1./s1
InChIKeyQMCALWUINOGCLL-BHDTVMLSSA-N
MW453.50 g/mol
LogP2.02
Rot. Bonds3

About acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one

acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one (PubChem CID 163341021) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one.

Molecular Properties

Compound Nameacetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one
PubChem CID163341021
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nameacetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one
SMILESCC(=O)O.O=C([C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1)N1CCOc2ccccc2C1
InChIInChI=1S/C22H23N3O4.C2H4O2/c26-19-14-29-21(20(25(19)17-7-8-17)15-5-3-9-23-12-15)22(27)24-10-11-28-18-6-2-1-4-16(18)13-24;1-2(3)4/h1-6,9,12,17,20-21H,7-8,10-11,13-14H2;1H3,(H,3,4)/t20-,21+;/m1./s1
InChIKeyQMCALWUINOGCLL-BHDTVMLSSA-N
XLogP2.02
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one?
The IUPAC name of acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one (CID 163341021) is acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one.
What is the SMILES notation for acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one?
The canonical SMILES for acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one is CC(=O)O.O=C([C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1)N1CCOc2ccccc2C1.
What is the InChIKey of acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one?
The InChIKey is QMCALWUINOGCLL-BHDTVMLSSA-N. The full InChI is InChI=1S/C22H23N3O4.C2H4O2/c26-19-14-29-21(20(25(19)17-7-8-17)15-5-3-9-23-12-15)22(27)24-10-11-28-18-6-2-1-4-16(18)13-24;1-2(3)4/h1-6,9,12,17,20-21H,7-8,10-11,13-14H2;1H3,(H,3,4)/t20-,21+;/m1./s1.
What are the key properties of acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one?
acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one has a molecular weight of 453.50 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5R,6S)-4-cyclopropyl-6-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-pyridin-3-ylmorpholin-3-one is sourced from PubChem (CID 163341021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).