(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C16H21N3O3 — CID 97202475

IUPAC(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCOCC2)CN1Cc1cccnc1
InChIInChI=1S/C16H21N3O3/c20-15-9-14(16(21)18-5-2-7-22-8-6-18)12-19(15)11-13-3-1-4-17-10-13/h1,3-4,10,14H,2,5-9,11-12H2/t14-/m0/s1
InChIKeyCOTLAODECSLQNK-AWEZNQCLSA-N
MW303.36 g/mol
LogP0.68
Rot. Bonds3

About (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 97202475) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
PubChem CID97202475
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCOCC2)CN1Cc1cccnc1
InChIInChI=1S/C16H21N3O3/c20-15-9-14(16(21)18-5-2-7-22-8-6-18)12-19(15)11-13-3-1-4-17-10-13/h1,3-4,10,14H,2,5-9,11-12H2/t14-/m0/s1
InChIKeyCOTLAODECSLQNK-AWEZNQCLSA-N
XLogP0.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 98324872
N-(oxan-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72863497
4-(4-phenylmethoxypiperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 131915998
1-ethyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 72837378
(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97130441
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
(4R)-4-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 97200994
N-ethyl-2-[4-[(3S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 97274799
N-ethyl-N-(2-morpholin-4-ylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72862596
1-benzyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 47042743
7-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136831947
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 97034453

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 97202475) is (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCCOCC2)CN1Cc1cccnc1.
What is the InChIKey of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is COTLAODECSLQNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-15-9-14(16(21)18-5-2-7-22-8-6-18)12-19(15)11-13-3-1-4-17-10-13/h1,3-4,10,14H,2,5-9,11-12H2/t14-/m0/s1.
What are the key properties of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 303.36 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 97202475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).